5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one

C19H22N4O5S — CID 50923837

IUPAC5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(OC)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C19H22N4O5S/c1-23-11-21-14-10-13(22-18(17(14)19(23)24)20-7-8-27-2)12-5-6-15(28-3)16(9-12)29(4,25)26/h5-6,9-11H,7-8H2,1-4H3,(H,20,22)
InChIKeySLAAWMXAQUKKPO-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.47
Rot. Bonds7

About 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923837) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID50923837
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(OC)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C19H22N4O5S/c1-23-11-21-14-10-13(22-18(17(14)19(23)24)20-7-8-27-2)12-5-6-15(28-3)16(9-12)29(4,25)26/h5-6,9-11H,7-8H2,1-4H3,(H,20,22)
InChIKeySLAAWMXAQUKKPO-UHFFFAOYSA-N
XLogP1.47
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 50923837) is 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(OC)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SLAAWMXAQUKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-23-11-21-14-10-13(22-18(17(14)19(23)24)20-7-8-27-2)12-5-6-15(28-3)16(9-12)29(4,25)26/h5-6,9-11H,7-8H2,1-4H3,(H,20,22).
What are the key properties of 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.48 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylamino)-7-(4-methoxy-3-methylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).