6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine

C9H13Cl2N3S — CID 112661826

IUPAC6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine
SMILESCSCCN(C)c1ncnc(Cl)c1CCl
InChIInChI=1S/C9H13Cl2N3S/c1-14(3-4-15-2)9-7(5-10)8(11)12-6-13-9/h6H,3-5H2,1-2H3
InChIKeyQSSXSCXRTLGCMR-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.67
Rot. Bonds5

About 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine

6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine (PubChem CID 112661826) has the molecular formula C9H13Cl2N3S and a molecular weight of 266.20 g/mol. Its IUPAC name is 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine
PubChem CID112661826
Molecular FormulaC9H13Cl2N3S
Molecular Weight266.20 g/mol
Exact Mass265.02
IUPAC Name6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine
SMILESCSCCN(C)c1ncnc(Cl)c1CCl
InChIInChI=1S/C9H13Cl2N3S/c1-14(3-4-15-2)9-7(5-10)8(11)12-6-13-9/h6H,3-5H2,1-2H3
InChIKeyQSSXSCXRTLGCMR-UHFFFAOYSA-N
XLogP2.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine 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 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine (CID 112661826) is 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine is CSCCN(C)c1ncnc(Cl)c1CCl.
What is the InChIKey of 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is QSSXSCXRTLGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3S/c1-14(3-4-15-2)9-7(5-10)8(11)12-6-13-9/h6H,3-5H2,1-2H3.
What are the key properties of 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 266.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 112661826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).