4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

C13H10ClN3OS — CID 53230858

IUPAC4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Cl)c(C#N)c(=O)n1C
InChIInChI=1S/C13H10ClN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3
InChIKeyMUPWKBGPEGQGPT-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.69
Rot. Bonds2

About 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile

4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 53230858) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
PubChem CID53230858
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Cl)c(C#N)c(=O)n1C
InChIInChI=1S/C13H10ClN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3
InChIKeyMUPWKBGPEGQGPT-UHFFFAOYSA-N
XLogP2.69
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.69
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

4-(2-Fluorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 685287
2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151
4-(4-Chlorophenyl)-6-hydroxy-2-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 135433313
8-(4-chlorophenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
CID 749988
4-(4-Chlorophenyl)-1-methyl-2-(methylthio)-6-oxo-5-pyrimidinecarbonitrile
CID 405209
7-(2,4-Dichlorophenyl)-5-oxo-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 3244706
1-Methyl-2-methylsulfanyl-6-oxo-4-phenylpyrimidine-5-carbonitrile
CID 703420
4-(2-Chlorophenyl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 52953381
2-Benzylsulfanyl-4-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 71718334
2-Benzylsulfanyl-4-(4-chlorophenyl)-1-ethyl-6-oxopyrimidine-5-carbonitrile
CID 71718335
2-Benzylsulfanyl-4-(3-chlorophenyl)-6-oxo-1-propylpyrimidine-5-carbonitrile
CID 71719549
2-Benzylsulfanyl-4-(3-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 71720144

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile (CID 53230858) is 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2Cl)c(C#N)c(=O)n1C.
What is the InChIKey of 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is MUPWKBGPEGQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c1-17-12(18)9(7-15)11(16-13(17)19-2)8-5-3-4-6-10(8)14/h3-6H,1-2H3.
What are the key properties of 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile?
4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 291.76 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 53230858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).