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

C24H26N2O3 — CID 135481874

IUPAC2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CC)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O3/c1-3-5-10-21-20(23(27)26-22(4-2)25-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)24(28)29/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyBPZFFSZRFBWUEI-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.63
Rot. Bonds8

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

2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (PubChem CID 135481874) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
PubChem CID135481874
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CC)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O3/c1-3-5-10-21-20(23(27)26-22(4-2)25-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)24(28)29/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyBPZFFSZRFBWUEI-UHFFFAOYSA-N
XLogP4.63
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135556644
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
CID 135976779
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
CID 19001352
2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
CID 19750753
methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
CID 136595347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (CID 135481874) is 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is CCCCc1nc(CC)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is BPZFFSZRFBWUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-3-5-10-21-20(23(27)26-22(4-2)25-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)24(28)29/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.63, 8 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-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135481874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).