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

C22H22N2O3 — CID 10784875

IUPAC2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nccc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-8-20-23-14-13-21(25)24(20)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)22(26)27/h4-7,9-14H,2-3,8,15H2,1H3,(H,26,27)
InChIKeyPJZBQLZAHUCUQQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.00
Rot. Bonds7

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

2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10784875) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
PubChem CID10784875
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nccc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-8-20-23-14-13-21(25)24(20)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)22(26)27/h4-7,9-14H,2-3,8,15H2,1H3,(H,26,27)
InChIKeyPJZBQLZAHUCUQQ-UHFFFAOYSA-N
XLogP4.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1,3-Dibutyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 9866104
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)-4,6-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
CID 10456328
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''-[4-Butyl-1-(4-carboxy-benzyl)-6-oxo-1,6-dihydro-pyrimidin-5-ylmethyl]-biphenyl-2-carboxylic acid
CID 10625081
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-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422640
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
CID 25188045
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (CID 10784875) is 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is CCCCc1nccc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is PJZBQLZAHUCUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-3-8-20-23-14-13-21(25)24(20)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)22(26)27/h4-7,9-14H,2-3,8,15H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10784875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).