3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide

C36H31N11O3 — CID 170701650

IUPAC3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide
SMILESCc1nc(/N=C(\N)NC(=O)c2cc(Cc3ccccc3C(=O)N/C(N)=N/c3nc(C)c4ccccc4n3)cc(C(N)=O)c2)nc2ccccc12
InChIInChI=1S/C36H31N11O3/c1-19-25-10-5-7-13-28(25)42-35(40-19)46-33(38)44-31(49)24-17-21(16-23(18-24)30(37)48)15-22-9-3-4-12-27(22)32(50)45-34(39)47-36-41-20(2)26-11-6-8-14-29(26)43-36/h3-14,16-18H,15H2,1-2H3,(H2,37,48)(H3,38,40,42,44,46,49)(H3,39,41,43,45,47,50)
InChIKeyAKHRXBIYYABMBK-UHFFFAOYSA-N
MW665.72 g/mol
LogP3.63
Rot. Bonds7

About 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide

3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 170701650) has the molecular formula C36H31N11O3 and a molecular weight of 665.72 g/mol. Its IUPAC name is 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide
PubChem CID170701650
Molecular FormulaC36H31N11O3
Molecular Weight665.72 g/mol
Exact Mass665.26
IUPAC Name3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide
SMILESCc1nc(/N=C(\N)NC(=O)c2cc(Cc3ccccc3C(=O)N/C(N)=N/c3nc(C)c4ccccc4n3)cc(C(N)=O)c2)nc2ccccc12
InChIInChI=1S/C36H31N11O3/c1-19-25-10-5-7-13-28(25)42-35(40-19)46-33(38)44-31(49)24-17-21(16-23(18-24)30(37)48)15-22-9-3-4-12-27(22)32(50)45-34(39)47-36-41-20(2)26-11-6-8-14-29(26)43-36/h3-14,16-18H,15H2,1-2H3,(H2,37,48)(H3,38,40,42,44,46,49)(H3,39,41,43,45,47,50)
InChIKeyAKHRXBIYYABMBK-UHFFFAOYSA-N
XLogP3.63
TPSA229.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.72
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135436000
2-chloro-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298473
4-methoxy-N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 174298479
4-cyano-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 170701612
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]acetamide
CID 135543529
1-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135526918
1-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]-3-phenylurea
CID 135444510
N-[N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135430047
N-[(Z)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135451367
N-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
CID 135506328
N'-[N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanediamide
CID 174298249
N-[(Z)-N'-(7-methoxy-4-methylquinazolin-2-yl)carbamimidoyl]benzamide
CID 135504316

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide (CID 170701650) is 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide is Cc1nc(/N=C(\N)NC(=O)c2cc(Cc3ccccc3C(=O)N/C(N)=N/c3nc(C)c4ccccc4n3)cc(C(N)=O)c2)nc2ccccc12.
What is the InChIKey of 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide?
The InChIKey is AKHRXBIYYABMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N11O3/c1-19-25-10-5-7-13-28(25)42-35(40-19)46-33(38)44-31(49)24-17-21(16-23(18-24)30(37)48)15-22-9-3-4-12-27(22)32(50)45-34(39)47-36-41-20(2)26-11-6-8-14-29(26)43-36/h3-14,16-18H,15H2,1-2H3,(H2,37,48)(H3,38,40,42,44,46,49)(H3,39,41,43,45,47,50).
What are the key properties of 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide?
3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 665.72 g/mol, XLogP of 3.63, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]-5-[[2-[[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]carbamoyl]phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 170701650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).