8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C16H12N4O2S — CID 155458974

IUPAC8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)c1ncc2cc(C#N)c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H12N4O2S/c1-23(22)16-18-9-13-7-12(8-17)15(21)20(14(13)19-16)10-11-5-3-2-4-6-11/h2-7,9H,10H2,1H3
InChIKeyGDADGKWCJMEXPJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.45
Rot. Bonds3

About 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458974) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458974
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)c1ncc2cc(C#N)c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H12N4O2S/c1-23(22)16-18-9-13-7-12(8-17)15(21)20(14(13)19-16)10-11-5-3-2-4-6-11/h2-7,9H,10H2,1H3
InChIKeyGDADGKWCJMEXPJ-UHFFFAOYSA-N
XLogP1.45
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458974) is 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CS(=O)c1ncc2cc(C#N)c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is GDADGKWCJMEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-23(22)16-18-9-13-7-12(8-17)15(21)20(14(13)19-16)10-11-5-3-2-4-6-11/h2-7,9H,10H2,1H3.
What are the key properties of 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 324.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).