1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile

C17H12N4OS — CID 71104398

IUPAC1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile
SMILESCc1ccc(-n2c(-c3ccncc3)nc(S)c(C#N)c2=O)cc1
InChIInChI=1S/C17H12N4OS/c1-11-2-4-13(5-3-11)21-15(12-6-8-19-9-7-12)20-16(23)14(10-18)17(21)22/h2-9,23H,1H3
InChIKeyPIEGRRGEADCBTO-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.76
Rot. Bonds2

About 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile

1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile (PubChem CID 71104398) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile
PubChem CID71104398
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile
SMILESCc1ccc(-n2c(-c3ccncc3)nc(S)c(C#N)c2=O)cc1
InChIInChI=1S/C17H12N4OS/c1-11-2-4-13(5-3-11)21-15(12-6-8-19-9-7-12)20-16(23)14(10-18)17(21)22/h2-9,23H,1H3
InChIKeyPIEGRRGEADCBTO-UHFFFAOYSA-N
XLogP2.76
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile (CID 71104398) is 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile is Cc1ccc(-n2c(-c3ccncc3)nc(S)c(C#N)c2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile?
The InChIKey is PIEGRRGEADCBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c1-11-2-4-13(5-3-11)21-15(12-6-8-19-9-7-12)20-16(23)14(10-18)17(21)22/h2-9,23H,1H3.
What are the key properties of 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile?
1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile has a molecular weight of 320.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-oxo-2-pyridin-4-yl-4-sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71104398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).