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

C13H18N2O3 — CID 65414619

IUPAC2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCC1CCCC(c2ncc(C(=O)O)c(=O)[nH]2)C1
InChIInChI=1S/C13H18N2O3/c1-2-8-4-3-5-9(6-8)11-14-7-10(13(17)18)12(16)15-11/h7-9H,2-6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyXNLNTPGMWYFASO-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.15
Rot. Bonds3

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

2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 65414619) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID65414619
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCC1CCCC(c2ncc(C(=O)O)c(=O)[nH]2)C1
InChIInChI=1S/C13H18N2O3/c1-2-8-4-3-5-9(6-8)11-14-7-10(13(17)18)12(16)15-11/h7-9H,2-6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyXNLNTPGMWYFASO-UHFFFAOYSA-N
XLogP2.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 65414619) is 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is CCC1CCCC(c2ncc(C(=O)O)c(=O)[nH]2)C1.
What is the InChIKey of 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XNLNTPGMWYFASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-8-4-3-5-9(6-8)11-14-7-10(13(17)18)12(16)15-11/h7-9H,2-6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65414619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).