2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

C17H12N4OS — CID 135514183

IUPAC2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccnc2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C17H12N4OS/c18-9-14-15(13-7-4-8-19-10-13)20-17(21-16(14)22)23-11-12-5-2-1-3-6-12/h1-8,10H,11H2,(H,20,21,22)
InChIKeyDNESRDMKWDWPIP-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.00
Rot. Bonds4

About 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135514183) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135514183
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccnc2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C17H12N4OS/c18-9-14-15(13-7-4-8-19-10-13)20-17(21-16(14)22)23-11-12-5-2-1-3-6-12/h1-8,10H,11H2,(H,20,21,22)
InChIKeyDNESRDMKWDWPIP-UHFFFAOYSA-N
XLogP3.00
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (CID 135514183) is 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccnc2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is DNESRDMKWDWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c18-9-14-15(13-7-4-8-19-10-13)20-17(21-16(14)22)23-11-12-5-2-1-3-6-12/h1-8,10H,11H2,(H,20,21,22).
What are the key properties of 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 320.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135514183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).