2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C18H17F2N3O3 — CID 47020689

IUPAC2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1OC(F)F
InChIInChI=1S/C18H17F2N3O3/c1-11-4-3-7-23-16(24)9-13(22-17(11)23)10-21-12-5-6-14(25-2)15(8-12)26-18(19)20/h3-9,18,21H,10H2,1-2H3
InChIKeyDEUUOFLWSGPCLF-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.23
Rot. Bonds6

About 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 47020689) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID47020689
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1OC(F)F
InChIInChI=1S/C18H17F2N3O3/c1-11-4-3-7-23-16(24)9-13(22-17(11)23)10-21-12-5-6-14(25-2)15(8-12)26-18(19)20/h3-9,18,21H,10H2,1-2H3
InChIKeyDEUUOFLWSGPCLF-UHFFFAOYSA-N
XLogP3.23
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 47020689) is 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1OC(F)F.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DEUUOFLWSGPCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c1-11-4-3-7-23-16(24)9-13(22-17(11)23)10-21-12-5-6-14(25-2)15(8-12)26-18(19)20/h3-9,18,21H,10H2,1-2H3.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 361.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47020689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).