4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C19H21FN4OS — CID 168587923

IUPAC4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(CN3CCCCC3C)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H21FN4OS/c1-12-5-3-4-8-24(12)11-14-7-6-13(9-16(14)20)17-15(10-21)18(25)23-19(22-17)26-2/h6-7,9,12H,3-5,8,11H2,1-2H3,(H,22,23,25)
InChIKeyPQUKATAJHDWJAZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.54
Rot. Bonds4

About 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587923) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587923
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(CN3CCCCC3C)c(F)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H21FN4OS/c1-12-5-3-4-8-24(12)11-14-7-6-13(9-16(14)20)17-15(10-21)18(25)23-19(22-17)26-2/h6-7,9,12H,3-5,8,11H2,1-2H3,(H,22,23,25)
InChIKeyPQUKATAJHDWJAZ-UHFFFAOYSA-N
XLogP3.54
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
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-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587912
4-[4-(cyclopentyloxymethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587941
2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396631
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338
4-[4-[(2,5-difluorophenyl)methoxy]-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587816
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588404
4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589823
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587923) is 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(CN3CCCCC3C)c(F)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PQUKATAJHDWJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-12-5-3-4-8-24(12)11-14-7-6-13(9-16(14)20)17-15(10-21)18(25)23-19(22-17)26-2/h6-7,9,12H,3-5,8,11H2,1-2H3,(H,22,23,25).
What are the key properties of 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 372.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).