3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid

C15H16N2O3 — CID 135973619

IUPAC3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1nc(Cc2ccccc2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C15H16N2O3/c1-10-12(7-8-14(18)19)15(20)17-13(16-10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyZYDPHHXVTJPMSX-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.69
Rot. Bonds5

About 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid

3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 135973619) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
PubChem CID135973619
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1nc(Cc2ccccc2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C15H16N2O3/c1-10-12(7-8-14(18)19)15(20)17-13(16-10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyZYDPHHXVTJPMSX-UHFFFAOYSA-N
XLogP1.69
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[2-(diethylamino)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973631
3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973589
3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973653
N-(2-benzylphenyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135676896
3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136842490
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-phenylethyl)propanamide
CID 135587917
3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136889147
5-(2-amino-4-benzyl-6-oxo-1H-pyrimidin-5-yl)pentanoic acid
CID 135450708
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
lanthanum;3-phenylpropanoic acid
CID 174887955

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid (CID 135973619) is 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid is Cc1nc(Cc2ccccc2)[nH]c(=O)c1CCC(=O)O.
What is the InChIKey of 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is ZYDPHHXVTJPMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-12(7-8-14(18)19)15(20)17-13(16-10)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid?
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 135973619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).