4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile

C13H11ClN4S2 — CID 2746220

IUPAC4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(CSc2ccc(Cl)cc2)nc(N)c1C#N
InChIInChI=1S/C13H11ClN4S2/c1-19-13-10(6-15)12(16)17-11(18-13)7-20-9-4-2-8(14)3-5-9/h2-5H,7H2,1H3,(H2,16,17,18)
InChIKeyGIKOHDQKNQAZOC-UHFFFAOYSA-N
MW322.85 g/mol
LogP3.60
Rot. Bonds4

About 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile

4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2746220) has the molecular formula C13H11ClN4S2 and a molecular weight of 322.85 g/mol. Its IUPAC name is 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2746220
Molecular FormulaC13H11ClN4S2
Molecular Weight322.85 g/mol
Exact Mass322.01
IUPAC Name4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(CSc2ccc(Cl)cc2)nc(N)c1C#N
InChIInChI=1S/C13H11ClN4S2/c1-19-13-10(6-15)12(16)17-11(18-13)7-20-9-4-2-8(14)3-5-9/h2-5H,7H2,1H3,(H2,16,17,18)
InChIKeyGIKOHDQKNQAZOC-UHFFFAOYSA-N
XLogP3.60
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 2746220) is 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(CSc2ccc(Cl)cc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GIKOHDQKNQAZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S2/c1-19-13-10(6-15)12(16)17-11(18-13)7-20-9-4-2-8(14)3-5-9/h2-5H,7H2,1H3,(H2,16,17,18).
What are the key properties of 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile?
4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 322.85 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2746220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).