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

C29H28N2O3 — CID 135896123

IUPAC2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cc2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O3/c1-2-3-13-26-25(28(32)31-27(30-26)19-20-9-5-4-6-10-20)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)29(33)34/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyXVUXAOBKEHFXTR-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.66
Rot. Bonds9

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

2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (PubChem CID 135896123) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
PubChem CID135896123
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cc2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O3/c1-2-3-13-26-25(28(32)31-27(30-26)19-20-9-5-4-6-10-20)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)29(33)34/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyXVUXAOBKEHFXTR-UHFFFAOYSA-N
XLogP5.66
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (CID 135896123) is 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is CCCCc1nc(Cc2ccccc2)[nH]c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is XVUXAOBKEHFXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-2-3-13-26-25(28(32)31-27(30-26)19-20-9-5-4-6-10-20)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)29(33)34/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-benzyl-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135896123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).