4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine

C13H11ClFIN2OS — CID 66294896

IUPAC4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSc2ccc(F)cc2)nc(Cl)c1I
InChIInChI=1S/C13H11ClFIN2OS/c1-19-6-10-12(16)13(14)18-11(17-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDMHPDERQCCYNMR-UHFFFAOYSA-N
MW424.67 g/mol
LogP4.31
Rot. Bonds5

About 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine

4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine (PubChem CID 66294896) has the molecular formula C13H11ClFIN2OS and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
PubChem CID66294896
Molecular FormulaC13H11ClFIN2OS
Molecular Weight424.67 g/mol
Exact Mass423.93
IUPAC Name4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSc2ccc(F)cc2)nc(Cl)c1I
InChIInChI=1S/C13H11ClFIN2OS/c1-19-6-10-12(16)13(14)18-11(17-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3
InChIKeyDMHPDERQCCYNMR-UHFFFAOYSA-N
XLogP4.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)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-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine (CID 66294896) is 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine is COCc1nc(CSc2ccc(F)cc2)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
The InChIKey is DMHPDERQCCYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFIN2OS/c1-19-6-10-12(16)13(14)18-11(17-10)7-20-9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine has a molecular weight of 424.67 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66294896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).