7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

C21H24N4O3 — CID 66959282

IUPAC7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(C3(O)CCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H24N4O3/c1-25-13-23-17-12-16(24-19(18(17)20(25)26)22-10-11-28-2)14-4-6-15(7-5-14)21(27)8-3-9-21/h4-7,12-13,27H,3,8-11H2,1-2H3,(H,22,24)
InChIKeyBVEFUCYPGDTKII-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.43
Rot. Bonds6

About 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959282) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959282
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(C3(O)CCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H24N4O3/c1-25-13-23-17-12-16(24-19(18(17)20(25)26)22-10-11-28-2)14-4-6-15(7-5-14)21(27)8-3-9-21/h4-7,12-13,27H,3,8-11H2,1-2H3,(H,22,24)
InChIKeyBVEFUCYPGDTKII-UHFFFAOYSA-N
XLogP2.43
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959282) is 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(C3(O)CCC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BVEFUCYPGDTKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-25-13-23-17-12-16(24-19(18(17)20(25)26)22-10-11-28-2)14-4-6-15(7-5-14)21(27)8-3-9-21/h4-7,12-13,27H,3,8-11H2,1-2H3,(H,22,24).
What are the key properties of 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 380.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1-hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).