2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide

C21H21F3N4O2 — CID 8001790

IUPAC2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C21H21F3N4O2/c1-3-8-27(12-18(29)26-16-6-5-15(22)20(23)21(16)24)11-14-9-19(30)28-10-13(2)4-7-17(28)25-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,26,29)
InChIKeyWHQBLNWBEHWEEI-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.27
Rot. Bonds7

About 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide

2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 8001790) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID8001790
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C21H21F3N4O2/c1-3-8-27(12-18(29)26-16-6-5-15(22)20(23)21(16)24)11-14-9-19(30)28-10-13(2)4-7-17(28)25-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,26,29)
InChIKeyWHQBLNWBEHWEEI-UHFFFAOYSA-N
XLogP3.27
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9030884
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2657242
2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2467731
2-[(2-methylphenyl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 24566253
2-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27221850
N-(2,5-dichlorophenyl)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]acetamide
CID 42916702
2-[ethyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetonitrile
CID 51098372
2-[[2-(2-ethoxyanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27221961
N-(2-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]acetamide
CID 24681171
2-[[2-(3-ethylanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27104051
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-fluorobenzoate
CID 8663992
2-[(2,5-dimethylphenyl)sulfonyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 30329201

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide (CID 8001790) is 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is WHQBLNWBEHWEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-3-8-27(12-18(29)26-16-6-5-15(22)20(23)21(16)24)11-14-9-19(30)28-10-13(2)4-7-17(28)25-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,26,29).
What are the key properties of 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 418.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-propylamino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 8001790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).