2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile

C9H9N3OS — CID 3767962

IUPAC2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(=O)C(C)Sc1ncc(C#N)cn1
InChIInChI=1S/C9H9N3OS/c1-6(13)7(2)14-9-11-4-8(3-10)5-12-9/h4-5,7H,1-2H3
InChIKeyKKWJIFXHUJQYPR-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.42
Rot. Bonds3

About 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile

2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 3767962) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID3767962
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile
SMILESCC(=O)C(C)Sc1ncc(C#N)cn1
InChIInChI=1S/C9H9N3OS/c1-6(13)7(2)14-9-11-4-8(3-10)5-12-9/h4-5,7H,1-2H3
InChIKeyKKWJIFXHUJQYPR-UHFFFAOYSA-N
XLogP1.42
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile (CID 3767962) is 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile is CC(=O)C(C)Sc1ncc(C#N)cn1.
What is the InChIKey of 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is KKWJIFXHUJQYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-6(13)7(2)14-9-11-4-8(3-10)5-12-9/h4-5,7H,1-2H3.
What are the key properties of 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile?
2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 207.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 3767962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).