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

C14H14N2O4 — CID 136889147

IUPAC3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2cccc(O)c2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C14H14N2O4/c1-8-11(5-6-12(18)19)14(20)16-13(15-8)9-3-2-4-10(17)7-9/h2-4,7,17H,5-6H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyVLMUVBXVSCRBHZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.47
Rot. Bonds4

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

3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 136889147) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID136889147
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2cccc(O)c2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C14H14N2O4/c1-8-11(5-6-12(18)19)14(20)16-13(15-8)9-3-2-4-10(17)7-9/h2-4,7,17H,5-6H2,1H3,(H,18,19)(H,15,16,20)
InChIKeyVLMUVBXVSCRBHZ-UHFFFAOYSA-N
XLogP1.47
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 136889147) is 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is Cc1nc(-c2cccc(O)c2)[nH]c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is VLMUVBXVSCRBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-11(5-6-12(18)19)14(20)16-13(15-8)9-3-2-4-10(17)7-9/h2-4,7,17H,5-6H2,1H3,(H,18,19)(H,15,16,20).
What are the key properties of 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 136889147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).