2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid

C13H19N3O2 — CID 107554016

IUPAC2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid
SMILESCC1CCC(Nc2nccc(C(=O)O)n2)C(C)C1
InChIInChI=1S/C13H19N3O2/c1-8-3-4-10(9(2)7-8)15-13-14-6-5-11(16-13)12(17)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyNOKFVFIHBFVCTL-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.41
Rot. Bonds3

About 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid

2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid (PubChem CID 107554016) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid
PubChem CID107554016
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid
SMILESCC1CCC(Nc2nccc(C(=O)O)n2)C(C)C1
InChIInChI=1S/C13H19N3O2/c1-8-3-4-10(9(2)7-8)15-13-14-6-5-11(16-13)12(17)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyNOKFVFIHBFVCTL-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid (CID 107554016) is 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid is CC1CCC(Nc2nccc(C(=O)O)n2)C(C)C1.
What is the InChIKey of 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is NOKFVFIHBFVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-3-4-10(9(2)7-8)15-13-14-6-5-11(16-13)12(17)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid?
2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylcyclohexyl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).