1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile

C18H18N4O2S — CID 72912094

IUPAC1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(=O)c2cnc(CSc3ccccc3)[nH]c2=O)C1
InChIInChI=1S/C18H18N4O2S/c19-9-13-5-4-8-22(11-13)18(24)15-10-20-16(21-17(15)23)12-25-14-6-2-1-3-7-14/h1-3,6-7,10,13H,4-5,8,11-12H2,(H,20,21,23)
InChIKeySAIUHGRFAGVPQF-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.44
Rot. Bonds4

About 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile

1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile (PubChem CID 72912094) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile
PubChem CID72912094
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile
SMILESN#CC1CCCN(C(=O)c2cnc(CSc3ccccc3)[nH]c2=O)C1
InChIInChI=1S/C18H18N4O2S/c19-9-13-5-4-8-22(11-13)18(24)15-10-20-16(21-17(15)23)12-25-14-6-2-1-3-7-14/h1-3,6-7,10,13H,4-5,8,11-12H2,(H,20,21,23)
InChIKeySAIUHGRFAGVPQF-UHFFFAOYSA-N
XLogP2.44
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 97128953
5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 72881833
2-(phenoxymethyl)-5-[(3R)-3-propoxypiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97120908
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carbonitrile
CID 81446161
1-(3-hydroxy-2-methylbenzoyl)piperidine-3-carbonitrile
CID 82829465
2-phenyl-5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 92648674
1-(5-fluoropyridine-2-carbonyl)piperidine-3-carbonitrile
CID 104638536
2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 72882145
2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 66144099
5-[3-(1H-benzimidazol-2-ylmethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91771611
2-[(2,6-dichlorophenyl)methyl]-5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 70734474
2-methyl-5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56878773

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
The IUPAC name of 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile (CID 72912094) is 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile is N#CC1CCCN(C(=O)c2cnc(CSc3ccccc3)[nH]c2=O)C1.
What is the InChIKey of 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
The InChIKey is SAIUHGRFAGVPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-9-13-5-4-8-22(11-13)18(24)15-10-20-16(21-17(15)23)12-25-14-6-2-1-3-7-14/h1-3,6-7,10,13H,4-5,8,11-12H2,(H,20,21,23).
What are the key properties of 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile?
1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile has a molecular weight of 354.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile is sourced from PubChem (CID 72912094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).