4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C25H24N4O5 — CID 10027280

IUPAC4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc3c(cn2)N(C)C(=O)N(Cc2ccc(C(=O)O)cc2)C3)cc1
InChIInChI=1S/C25H24N4O5/c1-28-22-13-26-21(23(30)27-12-16-5-9-20(34-2)10-6-16)11-19(22)15-29(25(28)33)14-17-3-7-18(8-4-17)24(31)32/h3-11,13H,12,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyRKTJZRJOYRAUFB-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.29
Rot. Bonds7

About 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 10027280) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID10027280
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc3c(cn2)N(C)C(=O)N(Cc2ccc(C(=O)O)cc2)C3)cc1
InChIInChI=1S/C25H24N4O5/c1-28-22-13-26-21(23(30)27-12-16-5-9-20(34-2)10-6-16)11-19(22)15-29(25(28)33)14-17-3-7-18(8-4-17)24(31)32/h3-11,13H,12,14-15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyRKTJZRJOYRAUFB-UHFFFAOYSA-N
XLogP3.29
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-2,4-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 58978239
4-(2,3-dihydroindole-1-carbonyl)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109086940
N-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190354
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 81320128
N-[(4-methoxyphenyl)methyl]-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081049
4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid
CID 22609977
5-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282417
4-chloro-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 7802633
4-N-[(4-methoxyphenyl)methyl]-2-N-phenylpyridine-2,4-dicarboxamide
CID 109086890
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359
N-[(4-methoxyphenyl)methyl]-4-methylpyridine-2-carboxamide
CID 110851612
4-[[(5-fluoropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 104638128

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 10027280) is 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is COc1ccc(CNC(=O)c2cc3c(cn2)N(C)C(=O)N(Cc2ccc(C(=O)O)cc2)C3)cc1.
What is the InChIKey of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is RKTJZRJOYRAUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-28-22-13-26-21(23(30)27-12-16-5-9-20(34-2)10-6-16)11-19(22)15-29(25(28)33)14-17-3-7-18(8-4-17)24(31)32/h3-11,13H,12,14-15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10027280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).