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Chemical ID: 5933935

CCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C#N)C(=O)OCCOC)C

Chemical ID:

5933935

Name [?]:

2-methoxyethyl 4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-6-methyl-2-oxo-1-propyl-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)C#N)C(=O)OCCOC)C

InChi [?]:

InChI=1/C26H29N5O5/c1-4-13-31-17(2)22(24(32)36-15-14-35-3)23(30-26(31)34)19-7-11-21(12-8-19)29-25(33)28-20-9-5-18(16-27)6-10-20/h5-12,23H,4,13-15H2,1-3H3,(H,30,34)(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,36,35,2,23,25,12,16,22,26,13,15,3,33,32,27,5,24,11,21,14,6,7,29,18,9,28,20,17,8,4,30,19,10,34,31/E:(5,6)(7,8)(9,10)(11,12)/rA:36cCCCNCCCNCOCCCCCCNCONCCCCCCCNCOOCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s4s8;d9;s7;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;t27;s6;d29;s29;s31;s32;s33;s34;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₅O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9647
Area:	749.535
Solvation:	-5.77362
Coulombic:	-94.7532

Bond Count [?]

All:	38
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	491.539
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	1.83
LogP (Chemaxon):	2.39

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