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

C22H22N2O3 — CID 135497257

IUPAC2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-8-20-19(21(25)24-14-23-20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(26)27/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyNKLPSTFCHFXHGB-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.07
Rot. Bonds7

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

2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (PubChem CID 135497257) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
PubChem CID135497257
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H22N2O3/c1-2-3-8-20-19(21(25)24-14-23-20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(26)27/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyNKLPSTFCHFXHGB-UHFFFAOYSA-N
XLogP4.07
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (CID 135497257) is 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is CCCCc1nc[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is NKLPSTFCHFXHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-3-8-20-19(21(25)24-14-23-20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(26)27/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.07, 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-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135497257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).