2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C12H16N2O3 — CID 62021112

IUPAC2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC1CCCC(c2ncc(C(=O)O)c(=O)[nH]2)C1
InChIInChI=1S/C12H16N2O3/c1-7-3-2-4-8(5-7)10-13-6-9(12(16)17)11(15)14-10/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyISXXZNNPDXNKEO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

About 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62021112) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62021112
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCC1CCCC(c2ncc(C(=O)O)c(=O)[nH]2)C1
InChIInChI=1S/C12H16N2O3/c1-7-3-2-4-8(5-7)10-13-6-9(12(16)17)11(15)14-10/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyISXXZNNPDXNKEO-UHFFFAOYSA-N
XLogP1.76
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 62021112) is 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CC1CCCC(c2ncc(C(=O)O)c(=O)[nH]2)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ISXXZNNPDXNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-3-2-4-8(5-7)10-13-6-9(12(16)17)11(15)14-10/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62021112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).