2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile

C10H13N3OS — CID 661565

IUPAC2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile
SMILESCCc1c(C)nc(SC)n(CC#N)c1=O
InChIInChI=1S/C10H13N3OS/c1-4-8-7(2)12-10(15-3)13(6-5-11)9(8)14/h4,6H2,1-3H3
InChIKeyUJAGBDWMJNIOBH-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.36
Rot. Bonds3

About 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile

2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile (PubChem CID 661565) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile
PubChem CID661565
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile
SMILESCCc1c(C)nc(SC)n(CC#N)c1=O
InChIInChI=1S/C10H13N3OS/c1-4-8-7(2)12-10(15-3)13(6-5-11)9(8)14/h4,6H2,1-3H3
InChIKeyUJAGBDWMJNIOBH-UHFFFAOYSA-N
XLogP1.36
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile (CID 661565) is 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile is CCc1c(C)nc(SC)n(CC#N)c1=O.
What is the InChIKey of 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
The InChIKey is UJAGBDWMJNIOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-4-8-7(2)12-10(15-3)13(6-5-11)9(8)14/h4,6H2,1-3H3.
What are the key properties of 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile?
2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile has a molecular weight of 223.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 661565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).