8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

C19H19N3O4S — CID 118022550

IUPAC8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ncncc2c1=O
InChIInChI=1S/C19H19N3O4S/c1-22-9-16(18-15(19(22)23)8-20-11-21-18)14-7-13(27(2,24)25)5-6-17(14)26-10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyJMCLJXPRJHICRD-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.19
Rot. Bonds5

About 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 118022550) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID118022550
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ncncc2c1=O
InChIInChI=1S/C19H19N3O4S/c1-22-9-16(18-15(19(22)23)8-20-11-21-18)14-7-13(27(2,24)25)5-6-17(14)26-10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3
InChIKeyJMCLJXPRJHICRD-UHFFFAOYSA-N
XLogP2.19
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 118022550) is 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ncncc2c1=O.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is JMCLJXPRJHICRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-22-9-16(18-15(19(22)23)8-20-11-21-18)14-7-13(27(2,24)25)5-6-17(14)26-10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 385.45 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 118022550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).