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

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Related Compounds

4-Amino-2-(4-chlorophenyl)-6-(methylthio)pyrimidine-5-carbonitrile
CID 2726873
4-Chloro-6-[(4-methylphenyl)sulfanyl]-2-pyrimidinamine
CID 1484520
2-Amino-4-[(4-fluorobenzyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689168
2-Amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2032243
6-Chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 470532
4-Chloro-6-(methylthio)-2-phenylpyrimidine-5-carbonitrile
CID 735804
4-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-2-phenylpyrimidine-5-carbonitrile
CID 2810736
2-Benzylsulfanyl-4-chloro-6-methylsulfanylpyrimidine-5-carbonitrile
CID 44375288
6-Benzylsulfanyl-5-fluoro-2-methyl-pyrimidin-4-ylamine
CID 563607
2-Amino-4-[(3,4-dichlorobenzyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 1243578
2-(2-Chloro-benzylsulfanyl)-pyrimidine-4,6-diamine
CID 865850
2-Amino-4-[(2-chlorobenzyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 869362

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).