6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate

C9H14N2O4 — CID 75530618

IUPAC6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate
SMILESCC(C)Cc1cc(C(=O)O)nc(=O)[nH]1.O
InChIInChI=1S/C9H12N2O3.H2O/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6;/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14);1H2
InChIKeyJOMFKCGCLKCZMA-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.16
Rot. Bonds3

About 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate

6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate (PubChem CID 75530618) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate.

Molecular Properties

Compound Name6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate
PubChem CID75530618
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate
SMILESCC(C)Cc1cc(C(=O)O)nc(=O)[nH]1.O
InChIInChI=1S/C9H12N2O3.H2O/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6;/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14);1H2
InChIKeyJOMFKCGCLKCZMA-UHFFFAOYSA-N
XLogP-0.16
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate?
The IUPAC name of 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate (CID 75530618) is 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate.
What is the SMILES notation for 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate?
The canonical SMILES for 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate is CC(C)Cc1cc(C(=O)O)nc(=O)[nH]1.O.
What is the InChIKey of 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate?
The InChIKey is JOMFKCGCLKCZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.H2O/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6;/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14);1H2.
What are the key properties of 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate?
6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate has a molecular weight of 214.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid;hydrate is sourced from PubChem (CID 75530618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).