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Chemical ID: 5875700

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(CCc4ccccc4)C(=O)Nc5ccccc5

Chemical ID:

5875700

Name [?]:

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

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(CCc4ccccc4)C(=O)Nc5ccccc5

InChi [?]:

InChI=1/C34H34N4O2/c1-4-31(37(22-21-26-13-7-5-8-14-26)34(40)35-27-15-9-6-10-16-27)32-36-30-18-12-11-17-29(30)33(39)38(32)28-20-19-24(2)25(3)23-28/h5-20,23,31H,4,21-22H2,1-3H3,(H,35,40)

InChi Info:

AuxInfo=1/1/N:1,22,21,2,29,38,28,30,37,39,9,8,27,31,36,40,10,7,17,16,25,24,20,18,19,26,35,15,11,6,3,4,12,32,34,5,23,14,13,33/E:(7,8)(9,10)(13,14)(15,16)/rA:40cCCCCNCCCCCCCONCCCCCCCCNCCCCCCCCCONCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s3;s23;s24;s25;s26;d27;s28;d29;d26s30;s23;d32;s32;s34;s35;d36;s37;d38;d35s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₄H₃₄N₄O₂
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	1

ZAP Information [?]

Total:	14.7879
Area:	719.104
Solvation:	-3.18971
Coulombic:	-57.3373

Bond Count [?]

All:	44
Single:	29
Double:	15
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	530.66
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.79
LogP (Chemaxon):	7.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value