2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H10FN3OS — CID 135407505

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C13H10FN3OS/c1-8-11(6-15)12(18)17-13(16-8)19-7-9-3-2-4-10(14)5-9/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyRLJNUBKCFHJBGQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.38
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135407505) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135407505
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N
InChIInChI=1S/C13H10FN3OS/c1-8-11(6-15)12(18)17-13(16-8)19-7-9-3-2-4-10(14)5-9/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyRLJNUBKCFHJBGQ-UHFFFAOYSA-N
XLogP2.38
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
ST50189370
CID 135412240

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135407505) is 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1nc(SCc2cccc(F)c2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is RLJNUBKCFHJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c1-8-11(6-15)12(18)17-13(16-8)19-7-9-3-2-4-10(14)5-9/h2-5H,7H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135407505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).