2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one

C24H29F2N3O3 — CID 142511219

IUPAC2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCN(CCC)c1ccc2nc(-c3ccc(OC)c(OC(F)F)c3)cc(=O)n2c1
InChIInChI=1S/C24H29F2N3O3/c1-4-6-7-13-28(12-5-2)18-9-11-22-27-19(15-23(30)29(22)16-18)17-8-10-20(31-3)21(14-17)32-24(25)26/h8-11,14-16,24H,4-7,12-13H2,1-3H3
InChIKeyNUUKKPJFGFENST-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.38
Rot. Bonds11

About 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one

2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511219) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511219
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCN(CCC)c1ccc2nc(-c3ccc(OC)c(OC(F)F)c3)cc(=O)n2c1
InChIInChI=1S/C24H29F2N3O3/c1-4-6-7-13-28(12-5-2)18-9-11-22-27-19(15-23(30)29(22)16-18)17-8-10-20(31-3)21(14-17)32-24(25)26/h8-11,14-16,24H,4-7,12-13H2,1-3H3
InChIKeyNUUKKPJFGFENST-UHFFFAOYSA-N
XLogP5.38
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741354
2-(4-methoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 10848404
2-((6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl)-7-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 665891
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 2328549
2-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 6224254
2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 20152292
2-(3,4-Dimethoxyphenyl)-3-phenyl-4h-pyrido[1,2-a]pyrimidin-4-one
CID 76331965
2-(3,4-dimethoxybenzylidene)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-3-one
CID 2328548
7-[[[4-(Difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2502748
2-(3,4,5-Trimethoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 122393958
2-(1,3-Benzodioxol-5-yl)pyrido[1,2-a]pyrimidin-4-one
CID 134132165
3-(3,4-Dimethoxyphenyl)-2-(4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 76313832

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 142511219) is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one is CCCCCN(CCC)c1ccc2nc(-c3ccc(OC)c(OC(F)F)c3)cc(=O)n2c1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NUUKKPJFGFENST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-4-6-7-13-28(12-5-2)18-9-11-22-27-19(15-23(30)29(22)16-18)17-8-10-20(31-3)21(14-17)32-24(25)26/h8-11,14-16,24H,4-7,12-13H2,1-3H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one?
2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 445.51 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-7-[pentyl(propyl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).