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

C31H30N2O5 — CID 10815565

IUPAC2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCc1nc(C)n(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H30N2O5/c1-3-4-13-28-27(18-21-14-16-22(17-15-21)24-10-7-8-12-26(24)31(37)38)29(34)33(20(2)32-28)19-23-9-5-6-11-25(23)30(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyJPGOWFOPWGJJCZ-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.60
Rot. Bonds10

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

2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 10815565) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID10815565
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCc1nc(C)n(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H30N2O5/c1-3-4-13-28-27(18-21-14-16-22(17-15-21)24-10-7-8-12-26(24)31(37)38)29(34)33(20(2)32-28)19-23-9-5-6-11-25(23)30(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyJPGOWFOPWGJJCZ-UHFFFAOYSA-N
XLogP5.60
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

6-butyl-2-methyl-5-[(4-phenylphenyl)methyl]-3-propylpyrimidin-4-one
CID 59785853
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
N-[(Z)-C-[2-[4-[[4-butyl-1-[(4-hydroxyphenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-N-methoxycarbonimidoyl]formamide
CID 143886698
2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
CID 19001352
3-benzyl-6-butyl-2-methyl-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 10509161
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 10696603
2-[4-[[4-butyl-1-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460202
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 70852521
methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate
CID 10533348
2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460137

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 10815565) is 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is CCCCc1nc(C)n(Cc2ccccc2C(=O)O)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is JPGOWFOPWGJJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-3-4-13-28-27(18-21-14-16-22(17-15-21)24-10-7-8-12-26(24)31(37)38)29(34)33(20(2)32-28)19-23-9-5-6-11-25(23)30(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid?
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.60, 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]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10815565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).