2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

C13H10ClFN4S2 — CID 683886

IUPAC2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCc2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C13H10ClFN4S2/c1-20-11-7(5-16)12(19-13(17)18-11)21-6-8-9(14)3-2-4-10(8)15/h2-4H,6H2,1H3,(H2,17,18,19)
InChIKeyUDTZKHUYJYMNBP-UHFFFAOYSA-N
MW340.84 g/mol
LogP3.74
Rot. Bonds4

About 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 683886) has the molecular formula C13H10ClFN4S2 and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID683886
Molecular FormulaC13H10ClFN4S2
Molecular Weight340.84 g/mol
Exact Mass340.00
IUPAC Name2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCc2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C13H10ClFN4S2/c1-20-11-7(5-16)12(19-13(17)18-11)21-6-8-9(14)3-2-4-10(8)15/h2-4H,6H2,1H3,(H2,17,18,19)
InChIKeyUDTZKHUYJYMNBP-UHFFFAOYSA-N
XLogP3.74
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-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 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 683886) is 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCc2c(F)cccc2Cl)c1C#N.
What is the InChIKey of 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is UDTZKHUYJYMNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S2/c1-20-11-7(5-16)12(19-13(17)18-11)21-6-8-9(14)3-2-4-10(8)15/h2-4H,6H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 340.84 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 683886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).