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

C29H28N2O3 — CID 10503814

IUPAC2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O3/c1-2-3-13-27-26(28(32)31(20-30-27)19-22-9-5-4-6-10-22)18-21-14-16-23(17-15-21)24-11-7-8-12-25(24)29(33)34/h4-12,14-17,20H,2-3,13,18-19H2,1H3,(H,33,34)
InChIKeyTXRKQWRDARCLEV-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.59
Rot. Bonds9

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

2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid (PubChem CID 10503814) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid
PubChem CID10503814
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1ncn(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O3/c1-2-3-13-27-26(28(32)31(20-30-27)19-22-9-5-4-6-10-22)18-21-14-16-23(17-15-21)24-11-7-8-12-25(24)29(33)34/h4-12,14-17,20H,2-3,13,18-19H2,1H3,(H,33,34)
InChIKeyTXRKQWRDARCLEV-UHFFFAOYSA-N
XLogP5.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid (CID 10503814) is 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid is CCCCc1ncn(Cc2ccccc2)c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is TXRKQWRDARCLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-2-3-13-27-26(28(32)31(20-30-27)19-22-9-5-4-6-10-22)18-21-14-16-23(17-15-21)24-11-7-8-12-25(24)29(33)34/h4-12,14-17,20H,2-3,13,18-19H2,1H3,(H,33,34).
What are the key properties of 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyl-4-butyl-6-oxopyrimidin-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10503814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).