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

C30H28N2O5 — CID 10625081

IUPAC2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-2-3-8-27-26(28(33)32(19-31-27)18-21-11-15-23(16-12-21)29(34)35)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-16,19H,2-3,8,17-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyQDEPHLBJBBXYHQ-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.29
Rot. Bonds10

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

2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 10625081) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid
PubChem CID10625081
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H28N2O5/c1-2-3-8-27-26(28(33)32(19-31-27)18-21-11-15-23(16-12-21)29(34)35)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-16,19H,2-3,8,17-18H2,1H3,(H,34,35)(H,36,37)
InChIKeyQDEPHLBJBBXYHQ-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

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

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Related Compounds

4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10069786
2-Butyl-1-(2''-carboxy-biphenyl-4-ylmethyl)-6-methyl-4-phenyl-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
CID 10459016
4''-(1-Benzyl-4-butyl-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10503814
4''-(2-Butyl-4-methyl-6-oxo-6H-pyrimidin-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10714562
4''-[4-Butyl-1-(2-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10767572
2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
2-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422640
4-[4-Oxo-6-(3-phenyl-propa-1,2-dienyl)-4h-quinazolin-3-ylmethyl]-benzoic acid
CID 22482219
2-[4-[(4-Oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44341796
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342039
2-[4-[(2-Butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459584
2-[4-[(2-Butyl-5-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]benzoic acid
CID 44459634

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 10625081) is 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1ncn(Cc2ccc(C(=O)O)cc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is QDEPHLBJBBXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-2-3-8-27-26(28(33)32(19-31-27)18-21-11-15-23(16-12-21)29(34)35)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)30(36)37/h4-7,9-16,19H,2-3,8,17-18H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]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-[[4-butyl-1-[(4-carboxyphenyl)methyl]-6-oxopyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10625081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).