4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine

C9H12ClIN2S — CID 66292047

IUPAC4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCC(C)CSCc1ncc(I)c(Cl)n1
InChIInChI=1S/C9H12ClIN2S/c1-6(2)4-14-5-8-12-3-7(11)9(10)13-8/h3,6H,4-5H2,1-2H3
InChIKeySDFOTAVRZNDGJP-UHFFFAOYSA-N
MW342.63 g/mol
LogP3.62
Rot. Bonds4

About 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine

4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine (PubChem CID 66292047) has the molecular formula C9H12ClIN2S and a molecular weight of 342.63 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine
PubChem CID66292047
Molecular FormulaC9H12ClIN2S
Molecular Weight342.63 g/mol
Exact Mass341.95
IUPAC Name4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCC(C)CSCc1ncc(I)c(Cl)n1
InChIInChI=1S/C9H12ClIN2S/c1-6(2)4-14-5-8-12-3-7(11)9(10)13-8/h3,6H,4-5H2,1-2H3
InChIKeySDFOTAVRZNDGJP-UHFFFAOYSA-N
XLogP3.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.63
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine 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-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine (CID 66292047) is 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine is CC(C)CSCc1ncc(I)c(Cl)n1.
What is the InChIKey of 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The InChIKey is SDFOTAVRZNDGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2S/c1-6(2)4-14-5-8-12-3-7(11)9(10)13-8/h3,6H,4-5H2,1-2H3.
What are the key properties of 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine?
4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine has a molecular weight of 342.63 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-(2-methylpropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 66292047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).