4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile

C14H11ClFN3S — CID 507180

IUPAC4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile
SMILESCCCSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1
InChIInChI=1S/C14H11ClFN3S/c1-2-6-20-14-18-12(11(8-17)13(15)19-14)9-4-3-5-10(16)7-9/h3-5,7H,2,6H2,1H3
InChIKeyYBDDWNNJHWABCB-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.31
Rot. Bonds4

About 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile

4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile (PubChem CID 507180) has the molecular formula C14H11ClFN3S and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile
PubChem CID507180
Molecular FormulaC14H11ClFN3S
Molecular Weight307.78 g/mol
Exact Mass307.03
IUPAC Name4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile
SMILESCCCSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1
InChIInChI=1S/C14H11ClFN3S/c1-2-6-20-14-18-12(11(8-17)13(15)19-14)9-4-3-5-10(16)7-9/h3-5,7H,2,6H2,1H3
InChIKeyYBDDWNNJHWABCB-UHFFFAOYSA-N
XLogP4.31
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile 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-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile (CID 507180) is 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile is CCCSc1nc(Cl)c(C#N)c(-c2cccc(F)c2)n1.
What is the InChIKey of 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is YBDDWNNJHWABCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3S/c1-2-6-20-14-18-12(11(8-17)13(15)19-14)9-4-3-5-10(16)7-9/h3-5,7H,2,6H2,1H3.
What are the key properties of 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile?
4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 307.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-fluorophenyl)-2-propylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).