3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid

C9H12N2O4 — CID 105465756

IUPAC3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
SMILESCc1c(O)nc(CC(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-4(9(14)15)3-6-10-7(12)5(2)8(13)11-6/h4H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyRMJIIFSVSCHTGP-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.05
Rot. Bonds3

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

3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid (PubChem CID 105465756) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
PubChem CID105465756
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid
SMILESCc1c(O)nc(CC(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-4(9(14)15)3-6-10-7(12)5(2)8(13)11-6/h4H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyRMJIIFSVSCHTGP-UHFFFAOYSA-N
XLogP0.05
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid (CID 105465756) is 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid is Cc1c(O)nc(CC(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
The InChIKey is RMJIIFSVSCHTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4(9(14)15)3-6-10-7(12)5(2)8(13)11-6/h4H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid?
3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 105465756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).