2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C13H18N2O3 — CID 65390463

IUPAC2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC1(C)CCC(c2ncc(C(=O)O)c(=O)[nH]2)CC1
InChIInChI=1S/C13H18N2O3/c1-13(2)5-3-8(4-6-13)10-14-7-9(12(17)18)11(16)15-10/h7-8H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPLVPQJVSNJKXPK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.15
Rot. Bonds2

About 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 65390463) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID65390463
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC1(C)CCC(c2ncc(C(=O)O)c(=O)[nH]2)CC1
InChIInChI=1S/C13H18N2O3/c1-13(2)5-3-8(4-6-13)10-14-7-9(12(17)18)11(16)15-10/h7-8H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPLVPQJVSNJKXPK-UHFFFAOYSA-N
XLogP2.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 65390463) is 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CC1(C)CCC(c2ncc(C(=O)O)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is PLVPQJVSNJKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2)5-3-8(4-6-13)10-14-7-9(12(17)18)11(16)15-10/h7-8H,3-6H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65390463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).