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

C13H11N3OS — CID 703420

IUPAC1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(=O)n1C
InChIInChI=1S/C13H11N3OS/c1-16-12(17)10(8-14)11(15-13(16)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyPFPMIKYWOXSUFN-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.04
Rot. Bonds2

About 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile

1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile (PubChem CID 703420) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
PubChem CID703420
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)c(C#N)c(=O)n1C
InChIInChI=1S/C13H11N3OS/c1-16-12(17)10(8-14)11(15-13(16)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyPFPMIKYWOXSUFN-UHFFFAOYSA-N
XLogP2.04
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-(methylthio)-6-phenylpyrimidin-4(3H)-one
CID 135408535
4-(2-Fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 685287
4-Hydroxy-2-(methylsulfanyl)-6-phenyl-5-pyrimidinecarbonitrile
CID 135407280
2-(Benzylsulfanyl)-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135418920
5-Oxo-7-phenyl-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 753452
6-Benzyl-5-methyl-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402815
4-[4-(Dimethylamino)phenyl]-1-methyl-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
CID 694212
1-Methyl-4-(methylsulfanyl)-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarbonitrile
CID 1476674
7-(4-fluorophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 2980784
4-(4-Chlorophenyl)-1-methyl-2-(methylthio)-6-oxo-5-pyrimidinecarbonitrile
CID 405209
1-Benzyl-6-[2-(dimethylamino)vinyl]-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile
CID 787457
4-Hydroxy-2-[(4-methylbenzyl)sulfanyl]-6-phenyl-5-pyrimidinecarbonitrile
CID 135452311

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile (CID 703420) is 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)c(C#N)c(=O)n1C.
What is the InChIKey of 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile?
The InChIKey is PFPMIKYWOXSUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-16-12(17)10(8-14)11(15-13(16)18-2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile?
1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 703420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).