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

C13H11FN4S2 — CID 689168

IUPAC2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCc2ccc(F)cc2)c1C#N
InChIInChI=1S/C13H11FN4S2/c1-19-11-10(6-15)12(18-13(16)17-11)20-7-8-2-4-9(14)5-3-8/h2-5H,7H2,1H3,(H2,16,17,18)
InChIKeyUIVJEAUWALVGBL-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.08
Rot. Bonds4

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

2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 689168) has the molecular formula C13H11FN4S2 and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID689168
Molecular FormulaC13H11FN4S2
Molecular Weight306.39 g/mol
Exact Mass306.04
IUPAC Name2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(SCc2ccc(F)cc2)c1C#N
InChIInChI=1S/C13H11FN4S2/c1-19-11-10(6-15)12(18-13(16)17-11)20-7-8-2-4-9(14)5-3-8/h2-5H,7H2,1H3,(H2,16,17,18)
InChIKeyUIVJEAUWALVGBL-UHFFFAOYSA-N
XLogP3.08
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 689168) is 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(SCc2ccc(F)cc2)c1C#N.
What is the InChIKey of 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is UIVJEAUWALVGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S2/c1-19-11-10(6-15)12(18-13(16)17-11)20-7-8-2-4-9(14)5-3-8/h2-5H,7H2,1H3,(H2,16,17,18).
What are the key properties of 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-fluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 689168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).