3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid

C27H26N4O5 — CID 141261290

IUPAC3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid
SMILESCCc1c(NC(=O)c2cccc(C(=O)O)c2)cccc1-c1nc(NC)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C27H26N4O5/c1-5-17-18(10-7-11-20(17)29-25(32)15-8-6-9-16(12-15)26(33)34)24-19-13-22(35-3)23(36-4)14-21(19)30-27(28-2)31-24/h6-14H,5H2,1-4H3,(H,29,32)(H,33,34)(H,28,30,31)
InChIKeyJGQAYGDZTMQEHV-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.87
Rot. Bonds8

About 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid

3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid (PubChem CID 141261290) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid
PubChem CID141261290
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid
SMILESCCc1c(NC(=O)c2cccc(C(=O)O)c2)cccc1-c1nc(NC)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C27H26N4O5/c1-5-17-18(10-7-11-20(17)29-25(32)15-8-6-9-16(12-15)26(33)34)24-19-13-22(35-3)23(36-4)14-21(19)30-27(28-2)31-24/h6-14H,5H2,1-4H3,(H,29,32)(H,33,34)(H,28,30,31)
InChIKeyJGQAYGDZTMQEHV-UHFFFAOYSA-N
XLogP4.87
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

3-N-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 66646442
acetic acid;2-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-1-phenylethanone
CID 123882053
methyl 3-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
CID 59030756
4-[[3-[6-(hydroxymethyl)-7-methoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoic acid;hydrochloride
CID 162161299
1-N-[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 66646483
3,4-dimethoxy-N-(2-methylquinolin-5-yl)benzamide
CID 2996969
3-[(4-ethoxy-3-methoxybenzoyl)amino]benzoic acid
CID 45426053
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-7-methoxynaphthalen-1-yl]benzamide
CID 11294587
2-[(3-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16777026
3-[(3-fluorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667508
1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141155439
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 134059402

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid (CID 141261290) is 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid is CCc1c(NC(=O)c2cccc(C(=O)O)c2)cccc1-c1nc(NC)nc2cc(OC)c(OC)cc12.
What is the InChIKey of 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid?
The InChIKey is JGQAYGDZTMQEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-5-17-18(10-7-11-20(17)29-25(32)15-8-6-9-16(12-15)26(33)34)24-19-13-22(35-3)23(36-4)14-21(19)30-27(28-2)31-24/h6-14H,5H2,1-4H3,(H,29,32)(H,33,34)(H,28,30,31).
What are the key properties of 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid?
3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid has a molecular weight of 486.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]-2-ethylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 141261290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).