(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C16H12N4OS — CID 943702

IUPAC(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)[C@@H](c2cccnc2)NC1=O
InChIInChI=1S/C16H12N4OS/c17-9-13-15(21)19-14(11-5-4-8-18-10-11)20(16(13)22)12-6-2-1-3-7-12/h1-8,10,14,22H,(H,19,21)/t14-/m0/s1
InChIKeyILGYPBMYZIFOQW-AWEZNQCLSA-N
MW308.37 g/mol
LogP2.38
Rot. Bonds2

About (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 943702) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID943702
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)[C@@H](c2cccnc2)NC1=O
InChIInChI=1S/C16H12N4OS/c17-9-13-15(21)19-14(11-5-4-8-18-10-11)20(16(13)22)12-6-2-1-3-7-12/h1-8,10,14,22H,(H,19,21)/t14-/m0/s1
InChIKeyILGYPBMYZIFOQW-AWEZNQCLSA-N
XLogP2.38
TPSA69.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095907
(2S)-2-(3-methoxy-4-propan-2-yloxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1090770
2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866116
2-[5-(3,4-dichlorophenyl)furan-2-yl]-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3889599
2-(3-bromophenyl)-6-oxo-3-(4-propan-2-ylphenyl)-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866204
(2R)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264377
(2R)-2-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 1095901
2-(3-bromophenyl)-3-naphthalen-1-yl-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866438
(2R)-3-(2-ethylphenyl)-2-(4-nitrophenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 7264372
3-(4-ethylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866179
3-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18874797
2-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 3158794

Frequently Asked Questions

What is the IUPAC name of (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 943702) is (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)[C@@H](c2cccnc2)NC1=O.
What is the InChIKey of (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is ILGYPBMYZIFOQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12N4OS/c17-9-13-15(21)19-14(11-5-4-8-18-10-11)20(16(13)22)12-6-2-1-3-7-12/h1-8,10,14,22H,(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
(2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-oxo-3-phenyl-2-pyridin-3-yl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 943702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).