8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C13H14N4O2S — CID 155459041

IUPAC8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCC(C)Cn1c(=O)c(C#N)cc2cnc(S(C)=O)nc21
InChIInChI=1S/C13H14N4O2S/c1-8(2)7-17-11-10(4-9(5-14)12(17)18)6-15-13(16-11)20(3)19/h4,6,8H,7H2,1-3H3
InChIKeyQMRFIALMFOQDKU-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.06
Rot. Bonds3

About 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155459041) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155459041
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCC(C)Cn1c(=O)c(C#N)cc2cnc(S(C)=O)nc21
InChIInChI=1S/C13H14N4O2S/c1-8(2)7-17-11-10(4-9(5-14)12(17)18)6-15-13(16-11)20(3)19/h4,6,8H,7H2,1-3H3
InChIKeyQMRFIALMFOQDKU-UHFFFAOYSA-N
XLogP1.06
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155459041) is 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CC(C)Cn1c(=O)c(C#N)cc2cnc(S(C)=O)nc21.
What is the InChIKey of 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QMRFIALMFOQDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8(2)7-17-11-10(4-9(5-14)12(17)18)6-15-13(16-11)20(3)19/h4,6,8H,7H2,1-3H3.
What are the key properties of 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 290.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155459041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).