1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine

C13H17N4S+ — CID 19754145

IUPAC1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine
SMILESCSc1ccc(Nc2cc(C)[n+](C)c(N)n2)cc1
InChIInChI=1S/C13H16N4S/c1-9-8-12(16-13(14)17(9)2)15-10-4-6-11(18-3)7-5-10/h4-8H,1-3H3,(H2,14,15,16)/p+1
InChIKeyXQLAZLKGLUFLFU-UHFFFAOYSA-O
MW261.37 g/mol
LogP2.26
Rot. Bonds3

About 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine

1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine (PubChem CID 19754145) has the molecular formula C13H17N4S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine.

Molecular Properties

Compound Name1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine
PubChem CID19754145
Molecular FormulaC13H17N4S+
Molecular Weight261.37 g/mol
Exact Mass261.12
IUPAC Name1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine
SMILESCSc1ccc(Nc2cc(C)[n+](C)c(N)n2)cc1
InChIInChI=1S/C13H16N4S/c1-9-8-12(16-13(14)17(9)2)15-10-4-6-11(18-3)7-5-10/h4-8H,1-3H3,(H2,14,15,16)/p+1
InChIKeyXQLAZLKGLUFLFU-UHFFFAOYSA-O
XLogP2.26
TPSA54.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-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 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine?
The IUPAC name of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine (CID 19754145) is 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine.
What is the SMILES notation for 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine?
The canonical SMILES for 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine is CSc1ccc(Nc2cc(C)[n+](C)c(N)n2)cc1.
What is the InChIKey of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine?
The InChIKey is XQLAZLKGLUFLFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4S/c1-9-8-12(16-13(14)17(9)2)15-10-4-6-11(18-3)7-5-10/h4-8H,1-3H3,(H2,14,15,16)/p+1.
What are the key properties of 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine?
1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine has a molecular weight of 261.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-N-(4-methylsulfanylphenyl)pyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 19754145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).