3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid

C13H17ClFN3O3 — CID 87339125

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(Nc2nc(Cl)ncc2F)C1(C)O
InChIInChI=1S/C13H17ClFN3O3/c1-12(10(19)20)5-3-4-8(13(12,2)21)17-9-7(15)6-16-11(14)18-9/h6,8,21H,3-5H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyJKKCBFZLRDGSOM-UHFFFAOYSA-N
MW317.75 g/mol
LogP2.08
Rot. Bonds3

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 87339125) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID87339125
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC(Nc2nc(Cl)ncc2F)C1(C)O
InChIInChI=1S/C13H17ClFN3O3/c1-12(10(19)20)5-3-4-8(13(12,2)21)17-9-7(15)6-16-11(14)18-9/h6,8,21H,3-5H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeyJKKCBFZLRDGSOM-UHFFFAOYSA-N
XLogP2.08
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-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 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid (CID 87339125) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCC(Nc2nc(Cl)ncc2F)C1(C)O.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is JKKCBFZLRDGSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c1-12(10(19)20)5-3-4-8(13(12,2)21)17-9-7(15)6-16-11(14)18-9/h6,8,21H,3-5H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 317.75 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 87339125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).