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

C15H16N2O4 — CID 135973589

IUPAC3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCOc1ccccc1-c1nc(C)c(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C15H16N2O4/c1-9-10(7-8-13(18)19)15(20)17-14(16-9)11-5-3-4-6-12(11)21-2/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyXGAMAHBXARNLNQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.77
Rot. Bonds5

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

3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 135973589) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID135973589
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCOc1ccccc1-c1nc(C)c(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C15H16N2O4/c1-9-10(7-8-13(18)19)15(20)17-14(16-9)11-5-3-4-6-12(11)21-2/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyXGAMAHBXARNLNQ-UHFFFAOYSA-N
XLogP1.77
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(2-methoxyphenyl)-5-methyl-1H-imidazol-4-yl]propanoic acid
CID 82301524
3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 135973653
3-(2-benzyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 135973619
3-[5-(2-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]propanoic acid
CID 82302130
5-ethyl-4-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 135996623
2-(2-methoxyphenyl)-1H-imidazole-4,5-dicarboxylic acid
CID 121001392
2-[2-(2-methoxyphenyl)-1H-imidazol-5-yl]acetic acid
CID 82289480
3-[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]propanoic acid
CID 82485015
methyl 2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445134
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159
2-(3-chloro-2-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136987469
ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate
CID 139189321

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 135973589) is 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is COc1ccccc1-c1nc(C)c(CCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is XGAMAHBXARNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-10(7-8-13(18)19)15(20)17-14(16-9)11-5-3-4-6-12(11)21-2/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 135973589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).