4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine

C18H12Cl2FN3S — CID 87456683

IUPAC4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine
SMILESC=C(Cl)c1cc(-c2ccnc(SC)n2)c(-c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C18H12Cl2FN3S/c1-10(19)13-9-14(15-7-8-22-18(23-15)25-2)16(24-17(13)20)11-3-5-12(21)6-4-11/h3-9H,1H2,2H3
InChIKeyRBIJKHTVBMARQQ-UHFFFAOYSA-N
MW392.29 g/mol
LogP5.93
Rot. Bonds4

About 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine

4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine (PubChem CID 87456683) has the molecular formula C18H12Cl2FN3S and a molecular weight of 392.29 g/mol. Its IUPAC name is 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine
PubChem CID87456683
Molecular FormulaC18H12Cl2FN3S
Molecular Weight392.29 g/mol
Exact Mass391.01
IUPAC Name4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine
SMILESC=C(Cl)c1cc(-c2ccnc(SC)n2)c(-c2ccc(F)cc2)nc1Cl
InChIInChI=1S/C18H12Cl2FN3S/c1-10(19)13-9-14(15-7-8-22-18(23-15)25-2)16(24-17(13)20)11-3-5-12(21)6-4-11/h3-9H,1H2,2H3
InChIKeyRBIJKHTVBMARQQ-UHFFFAOYSA-N
XLogP5.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.29
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine 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-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine (CID 87456683) is 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine is C=C(Cl)c1cc(-c2ccnc(SC)n2)c(-c2ccc(F)cc2)nc1Cl.
What is the InChIKey of 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine?
The InChIKey is RBIJKHTVBMARQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN3S/c1-10(19)13-9-14(15-7-8-22-18(23-15)25-2)16(24-17(13)20)11-3-5-12(21)6-4-11/h3-9H,1H2,2H3.
What are the key properties of 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine?
4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine has a molecular weight of 392.29 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-5-(1-chloroethenyl)-2-(4-fluorophenyl)-3-pyridinyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 87456683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).