6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane

C12H16IN3OS — CID 157299178

IUPAC6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane
SMILESCCI.CCn1ccc2nc(SC)ncc2c1=O
InChIInChI=1S/C10H11N3OS.C2H5I/c1-3-13-5-4-8-7(9(13)14)6-11-10(12-8)15-2;1-2-3/h4-6H,3H2,1-2H3;2H2,1H3
InChIKeyBBRRWADLDQSHDD-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.97
Rot. Bonds2

About 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane

6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane (PubChem CID 157299178) has the molecular formula C12H16IN3OS and a molecular weight of 377.25 g/mol. Its IUPAC name is 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane.

Molecular Properties

Compound Name6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane
PubChem CID157299178
Molecular FormulaC12H16IN3OS
Molecular Weight377.25 g/mol
Exact Mass377.01
IUPAC Name6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane
SMILESCCI.CCn1ccc2nc(SC)ncc2c1=O
InChIInChI=1S/C10H11N3OS.C2H5I/c1-3-13-5-4-8-7(9(13)14)6-11-10(12-8)15-2;1-2-3/h4-6H,3H2,1-2H3;2H2,1H3
InChIKeyBBRRWADLDQSHDD-UHFFFAOYSA-N
XLogP2.97
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane?
The IUPAC name of 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane (CID 157299178) is 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane.
What is the SMILES notation for 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane?
The canonical SMILES for 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane is CCI.CCn1ccc2nc(SC)ncc2c1=O.
What is the InChIKey of 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane?
The InChIKey is BBRRWADLDQSHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS.C2H5I/c1-3-13-5-4-8-7(9(13)14)6-11-10(12-8)15-2;1-2-3/h4-6H,3H2,1-2H3;2H2,1H3.
What are the key properties of 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane?
6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane has a molecular weight of 377.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methylsulfanylpyrido[4,3-d]pyrimidin-5-one;iodoethane is sourced from PubChem (CID 157299178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).