2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile

C11H10N4S — CID 2726803

IUPAC2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(-n2cccc2)c1C#N
InChIInChI=1S/C11H10N4S/c1-8-13-10(15-5-3-4-6-15)9(7-12)11(14-8)16-2/h3-6H,1-2H3
InChIKeyAQXBIZCBLKSNPB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.17
Rot. Bonds2

About 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile

2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile (PubChem CID 2726803) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile
PubChem CID2726803
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(-n2cccc2)c1C#N
InChIInChI=1S/C11H10N4S/c1-8-13-10(15-5-3-4-6-15)9(7-12)11(14-8)16-2/h3-6H,1-2H3
InChIKeyAQXBIZCBLKSNPB-UHFFFAOYSA-N
XLogP2.17
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile (CID 2726803) is 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile is CSc1nc(C)nc(-n2cccc2)c1C#N.
What is the InChIKey of 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile?
The InChIKey is AQXBIZCBLKSNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-8-13-10(15-5-3-4-6-15)9(7-12)11(14-8)16-2/h3-6H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile?
2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile has a molecular weight of 230.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-6-pyrrol-1-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2726803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).