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

C19H22N4OS — CID 168587912

IUPAC4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2CN2CCCCC2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H22N4OS/c1-13-7-5-6-10-23(13)12-14-8-3-4-9-15(14)17-16(11-20)18(24)22-19(21-17)25-2/h3-4,8-9,13H,5-7,10,12H2,1-2H3,(H,21,22,24)
InChIKeyHFTOIZPUFNXWQQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.40
Rot. Bonds4

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

4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587912) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587912
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2CN2CCCCC2C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H22N4OS/c1-13-7-5-6-10-23(13)12-14-8-3-4-9-15(14)17-16(11-20)18(24)22-19(21-17)25-2/h3-4,8-9,13H,5-7,10,12H2,1-2H3,(H,21,22,24)
InChIKeyHFTOIZPUFNXWQQ-UHFFFAOYSA-N
XLogP3.40
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.40
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-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587923
2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
CID 168590388
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-[2-(butoxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587991
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730
4-[2-(4-methylpiperazine-1-carbonyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589053
4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589823
4-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588203
4-[2-[(2,4-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587932
4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590100
4-(4-bromo-2-pyrrolidin-1-ylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590192

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587912) is 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2CN2CCCCC2C)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HFTOIZPUFNXWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-13-7-5-6-10-23(13)12-14-8-3-4-9-15(14)17-16(11-20)18(24)22-19(21-17)25-2/h3-4,8-9,13H,5-7,10,12H2,1-2H3,(H,21,22,24).
What are the key properties of 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).