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

C30H30N2O3 — CID 135892620

IUPAC2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CCc2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H30N2O3/c1-2-3-13-27-26(29(33)32-28(31-27)19-16-21-9-5-4-6-10-21)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)30(34)35/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyXATUQJVDAXTQGK-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.85
Rot. Bonds10

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

2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (PubChem CID 135892620) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
PubChem CID135892620
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CCc2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C30H30N2O3/c1-2-3-13-27-26(29(33)32-28(31-27)19-16-21-9-5-4-6-10-21)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)30(34)35/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyXATUQJVDAXTQGK-UHFFFAOYSA-N
XLogP5.85
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.85
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-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid (CID 135892620) is 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CCc2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
The InChIKey is XATUQJVDAXTQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-2-3-13-27-26(29(33)32-28(31-27)19-16-21-9-5-4-6-10-21)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)30(34)35/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-butyl-6-oxo-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid has a molecular weight of 466.58 g/mol, XLogP of 5.85, 10 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-2-(2-phenylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 135892620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).