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Chemical ID: 5875863

CCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)Nc4cccc(c4)F

Chemical ID:

5875863

Name [?]:

1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-pentyl-urea

SMILES [?]:

CCCCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)C(=O)Nc4cccc(c4)F

InChi [?]:

InChI=1/C31H35FN4O2/c1-5-7-10-18-35(31(38)33-24-13-11-12-23(32)20-24)28(6-2)29-34-27-15-9-8-14-26(27)30(37)36(29)25-17-16-21(3)22(4)19-25/h8-9,11-17,19-20,28H,5-7,10,18H2,1-4H3,(H,33,38)

InChi Info:

AuxInfo=1/1/N:1,9,28,27,2,8,3,15,14,4,34,35,33,16,13,23,22,5,26,37,24,25,36,32,21,17,12,7,10,18,29,38,31,11,6,20,19,30/rA:38cCCCCCNCCCCNCCCCCCCONCCCCCCCCCONCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;s7;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s10s18;s20;s21;d22;s23;d24;d21s25;s25;s24;s6;d29;s29;s31;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₅FN₄O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	14.124
Area:	706.667
Solvation:	-3.54267
Coulombic:	-59.4692

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.634
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.0
LogP (Chemaxon):	7.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value