4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid

C24H21N3O5 — CID 22609977

IUPAC4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc3ccn(Cc4ccc(C(=O)O)cc4)c(=O)n3c2)cc1
InChIInChI=1S/C24H21N3O5/c1-32-21-8-4-16(5-9-21)13-25-22(28)19-12-20-10-11-26(24(31)27(20)15-19)14-17-2-6-18(7-3-17)23(29)30/h2-12,15H,13-14H2,1H3,(H,25,28)(H,29,30)
InChIKeyBJQTZCIZIXFQLS-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.79
Rot. Bonds7

About 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid

4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid (PubChem CID 22609977) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid
PubChem CID22609977
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid
SMILESCOc1ccc(CNC(=O)c2cc3ccn(Cc4ccc(C(=O)O)cc4)c(=O)n3c2)cc1
InChIInChI=1S/C24H21N3O5/c1-32-21-8-4-16(5-9-21)13-25-22(28)19-12-20-10-11-26(24(31)27(20)15-19)14-17-2-6-18(7-3-17)23(29)30/h2-12,15H,13-14H2,1H3,(H,25,28)(H,29,30)
InChIKeyBJQTZCIZIXFQLS-UHFFFAOYSA-N
XLogP2.79
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]methyl]benzoic acid
CID 58306903
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CID 80502819
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110382358
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2-oxo-4H-pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 10027280
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid (CID 22609977) is 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid is COc1ccc(CNC(=O)c2cc3ccn(Cc4ccc(C(=O)O)cc4)c(=O)n3c2)cc1.
What is the InChIKey of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid?
The InChIKey is BJQTZCIZIXFQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-32-21-8-4-16(5-9-21)13-25-22(28)19-12-20-10-11-26(24(31)27(20)15-19)14-17-2-6-18(7-3-17)23(29)30/h2-12,15H,13-14H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid?
4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid has a molecular weight of 431.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-oxopyrrolo[1,2-c]pyrimidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 22609977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).