2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine

C12H10ClFN2S — CID 79075266

IUPAC2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine
SMILESCc1ccc(Sc2nc(Cl)ncc2F)cc1C
InChIInChI=1S/C12H10ClFN2S/c1-7-3-4-9(5-8(7)2)17-11-10(14)6-15-12(13)16-11/h3-6H,1-2H3
InChIKeyZRBVRJOHFQGXJJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.04
Rot. Bonds2

About 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine

2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine (PubChem CID 79075266) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine
PubChem CID79075266
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine
SMILESCc1ccc(Sc2nc(Cl)ncc2F)cc1C
InChIInChI=1S/C12H10ClFN2S/c1-7-3-4-9(5-8(7)2)17-11-10(14)6-15-12(13)16-11/h3-6H,1-2H3
InChIKeyZRBVRJOHFQGXJJ-UHFFFAOYSA-N
XLogP4.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine 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 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine (CID 79075266) is 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine is Cc1ccc(Sc2nc(Cl)ncc2F)cc1C.
What is the InChIKey of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine?
The InChIKey is ZRBVRJOHFQGXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c1-7-3-4-9(5-8(7)2)17-11-10(14)6-15-12(13)16-11/h3-6H,1-2H3.
What are the key properties of 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine?
2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine has a molecular weight of 268.74 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethylphenyl)sulfanyl-5-fluoropyrimidine is sourced from PubChem (CID 79075266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).