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

C23H24N2O3 — CID 10714562

IUPAC2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O3/c1-3-4-9-21-24-16(2)14-22(26)25(21)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(27)28/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,27,28)
InChIKeyXJPWUXVDSGSADI-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.31
Rot. Bonds7

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

2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10714562) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
PubChem CID10714562
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O3/c1-3-4-9-21-24-16(2)14-22(26)25(21)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(27)28/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,27,28)
InChIKeyXJPWUXVDSGSADI-UHFFFAOYSA-N
XLogP4.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid (CID 10714562) is 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is XJPWUXVDSGSADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-4-9-21-24-16(2)14-22(26)25(21)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)23(27)28/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10714562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).