8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

C20H23N3O4S — CID 123995699

IUPAC8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3cncnc23)c1
InChIInChI=1S/C20H23N3O4S/c1-3-28(25,26)14-6-7-18(27-11-13-4-5-13)15(8-14)17-10-23(2)20(24)16-9-21-12-22-19(16)17/h6-10,12-13,25-26H,3-5,11H2,1-2H3
InChIKeyONJSVZCHNIDGME-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.91
Rot. Bonds6

About 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 123995699) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID123995699
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCCS(O)(O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3cncnc23)c1
InChIInChI=1S/C20H23N3O4S/c1-3-28(25,26)14-6-7-18(27-11-13-4-5-13)15(8-14)17-10-23(2)20(24)16-9-21-12-22-19(16)17/h6-10,12-13,25-26H,3-5,11H2,1-2H3
InChIKeyONJSVZCHNIDGME-UHFFFAOYSA-N
XLogP3.91
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 123995699) is 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is CCS(O)(O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3cncnc23)c1.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is ONJSVZCHNIDGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-28(25,26)14-6-7-18(27-11-13-4-5-13)15(8-14)17-10-23(2)20(24)16-9-21-12-22-19(16)17/h6-10,12-13,25-26H,3-5,11H2,1-2H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 401.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 123995699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).