2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid

C30H28N2O5 — CID 10767572

IUPAC2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-2-3-12-27-26(28(33)32(19-31-27)18-22-8-4-5-10-24(22)29(34)35)17-20-13-15-21(16-14-20)23-9-6-7-11-25(23)30(36)37/h4-11,13-16,19H,2-3,12,17-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyNEBXGWWOHIZFQL-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.29
Rot. Bonds10

About 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid

2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 10767572) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID10767572
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-2-3-12-27-26(28(33)32(19-31-27)18-22-8-4-5-10-24(22)29(34)35)17-20-13-15-21(16-14-20)23-9-6-7-11-25(23)30(36)37/h4-11,13-16,19H,2-3,12,17-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyNEBXGWWOHIZFQL-UHFFFAOYSA-N
XLogP5.29
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 10767572) is 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid is CCCCc1ncn(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is NEBXGWWOHIZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-2-3-12-27-26(28(33)32(19-31-27)18-22-8-4-5-10-24(22)29(34)35)17-20-13-15-21(16-14-20)23-9-6-7-11-25(23)30(36)37/h4-11,13-16,19H,2-3,12,17-18H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 496.56 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10767572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).