4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine

C11H16N6S — CID 50950039

IUPAC4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(NCCSc2nccn2C)n1
InChIInChI=1S/C11H16N6S/c1-12-9-3-4-13-10(16-9)14-6-8-18-11-15-5-7-17(11)2/h3-5,7H,6,8H2,1-2H3,(H2,12,13,14,16)
InChIKeyHUAHDKMIEITGBJ-UHFFFAOYSA-N
MW264.36 g/mol
LogP1.46
Rot. Bonds6

About 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine

4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine (PubChem CID 50950039) has the molecular formula C11H16N6S and a molecular weight of 264.36 g/mol. Its IUPAC name is 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine
PubChem CID50950039
Molecular FormulaC11H16N6S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(NCCSc2nccn2C)n1
InChIInChI=1S/C11H16N6S/c1-12-9-3-4-13-10(16-9)14-6-8-18-11-15-5-7-17(11)2/h3-5,7H,6,8H2,1-2H3,(H2,12,13,14,16)
InChIKeyHUAHDKMIEITGBJ-UHFFFAOYSA-N
XLogP1.46
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-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 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine (CID 50950039) is 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine is CNc1ccnc(NCCSc2nccn2C)n1.
What is the InChIKey of 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine?
The InChIKey is HUAHDKMIEITGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6S/c1-12-9-3-4-13-10(16-9)14-6-8-18-11-15-5-7-17(11)2/h3-5,7H,6,8H2,1-2H3,(H2,12,13,14,16).
What are the key properties of 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine?
4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine has a molecular weight of 264.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 50950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).