4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride

C17H22Cl2FN5O2S — CID 164612269

IUPAC4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1.Cl
InChIInChI=1S/C17H21ClFN5O2S.ClH/c1-27(25,26)17-23-15(21-11-4-2-10(20)3-5-11)9-16(24-17)22-12-6-7-14(19)13(18)8-12;/h6-11H,2-5,20H2,1H3,(H2,21,22,23,24);1H
InChIKeyNHEUVFAZJDVIHO-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.52
Rot. Bonds5

About 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride

4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride (PubChem CID 164612269) has the molecular formula C17H22Cl2FN5O2S and a molecular weight of 450.37 g/mol. Its IUPAC name is 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
PubChem CID164612269
Molecular FormulaC17H22Cl2FN5O2S
Molecular Weight450.37 g/mol
Exact Mass449.09
IUPAC Name4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1.Cl
InChIInChI=1S/C17H21ClFN5O2S.ClH/c1-27(25,26)17-23-15(21-11-4-2-10(20)3-5-11)9-16(24-17)22-12-6-7-14(19)13(18)8-12;/h6-11H,2-5,20H2,1H3,(H2,21,22,23,24);1H
InChIKeyNHEUVFAZJDVIHO-UHFFFAOYSA-N
XLogP3.52
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride 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 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride?
The IUPAC name of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride (CID 164612269) is 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride is CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(NC2CCC(N)CC2)n1.Cl.
What is the InChIKey of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride?
The InChIKey is NHEUVFAZJDVIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S.ClH/c1-27(25,26)17-23-15(21-11-4-2-10(20)3-5-11)9-16(24-17)22-12-6-7-14(19)13(18)8-12;/h6-11H,2-5,20H2,1H3,(H2,21,22,23,24);1H.
What are the key properties of 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride?
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride has a molecular weight of 450.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride is sourced from PubChem (CID 164612269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).