2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C13H11N3S — CID 617854

IUPAC2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C13H11N3S/c1-9-15-12(10-6-4-3-5-7-10)11(8-14)13(16-9)17-2/h3-7H,1-2H3
InChIKeyLQKXUVVCCVFVLX-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.05
Rot. Bonds2

About 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 617854) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID617854
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(C)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C13H11N3S/c1-9-15-12(10-6-4-3-5-7-10)11(8-14)13(16-9)17-2/h3-7H,1-2H3
InChIKeyLQKXUVVCCVFVLX-UHFFFAOYSA-N
XLogP3.05
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 617854) is 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CSc1nc(C)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is LQKXUVVCCVFVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-9-15-12(10-6-4-3-5-7-10)11(8-14)13(16-9)17-2/h3-7H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 617854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).