5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one

C19H20N4O4S — CID 66959547

IUPAC5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H20N4O4S/c1-23-10-20-14-9-13(22-18(17(14)19(23)24)21-12-5-6-12)11-4-7-15(27-2)16(8-11)28(3,25)26/h4,7-10,12H,5-6H2,1-3H3,(H,21,22)
InChIKeyJQWDFEWAXUDXEG-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.98
Rot. Bonds5

About 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959547) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959547
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H20N4O4S/c1-23-10-20-14-9-13(22-18(17(14)19(23)24)21-12-5-6-12)11-4-7-15(27-2)16(8-11)28(3,25)26/h4,7-10,12H,5-6H2,1-3H3,(H,21,22)
InChIKeyJQWDFEWAXUDXEG-UHFFFAOYSA-N
XLogP1.98
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959547) is 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O.
What is the InChIKey of 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JQWDFEWAXUDXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-23-10-20-14-9-13(22-18(17(14)19(23)24)21-12-5-6-12)11-4-7-15(27-2)16(8-11)28(3,25)26/h4,7-10,12H,5-6H2,1-3H3,(H,21,22).
What are the key properties of 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).