2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid

C23H24N2O3 — CID 135462324

IUPAC2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O3/c1-3-4-9-21-20(22(26)25-15(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyNDTZSKDYNBHALD-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.38
Rot. Bonds7

About 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid

2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (PubChem CID 135462324) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
PubChem CID135462324
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O3/c1-3-4-9-21-20(22(26)25-15(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,28)(H,24,25,26)
InChIKeyNDTZSKDYNBHALD-UHFFFAOYSA-N
XLogP4.38
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4''-(7-Butyl-2-hydroxy-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-ylmethyl)-biphenyl-2-carboxylic acid
CID 10251334
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
2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
6-Butyl-5-[(2'-carboxybiphenyl-4-yl)methyl]pyrimidin-4-one
CID 135497257
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
4'-((7-Oxo-5-propyl-1,7-dihydropyrazolo(1,5-a)pyrimidin-6-yl)methyl)(1,1'-biphenyl)-2-carboxylic acid
CID 3074889
2-[4-[[2-Butyl-5-[2-(dimethylamino)-2-sulfanylideneethyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]benzoic acid
CID 145993320
2-[4-[(2-Butyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
CID 44209745
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135892620
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (CID 135462324) is 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is CCCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is NDTZSKDYNBHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-4-9-21-20(22(26)25-15(2)24-21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)23(27)28/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135462324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).