5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine

C13H15ClN4S — CID 129286722

IUPAC5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
SMILESCSc1ccc(N(C)c2nc(C)nc(N)c2Cl)cc1
InChIInChI=1S/C13H15ClN4S/c1-8-16-12(15)11(14)13(17-8)18(2)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3,(H2,15,16,17)
InChIKeyIQMQLLVRUQQEIK-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.51
Rot. Bonds3

About 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine

5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine (PubChem CID 129286722) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
PubChem CID129286722
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
SMILESCSc1ccc(N(C)c2nc(C)nc(N)c2Cl)cc1
InChIInChI=1S/C13H15ClN4S/c1-8-16-12(15)11(14)13(17-8)18(2)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3,(H2,15,16,17)
InChIKeyIQMQLLVRUQQEIK-UHFFFAOYSA-N
XLogP3.51
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine 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 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine (CID 129286722) is 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine is CSc1ccc(N(C)c2nc(C)nc(N)c2Cl)cc1.
What is the InChIKey of 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
The InChIKey is IQMQLLVRUQQEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-8-16-12(15)11(14)13(17-8)18(2)9-4-6-10(19-3)7-5-9/h4-7H,1-3H3,(H2,15,16,17).
What are the key properties of 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine?
5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine has a molecular weight of 294.81 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N,2-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 129286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).