2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C13H14F3N3O — CID 115518165

IUPAC2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)5-3-6-17-9-10-8-12(20)19-7-2-1-4-11(19)18-10/h1-2,4,7-8,17H,3,5-6,9H2
InChIKeyVEZHEQYZEHRZKA-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.13
Rot. Bonds5

About 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 115518165) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID115518165
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)5-3-6-17-9-10-8-12(20)19-7-2-1-4-11(19)18-10/h1-2,4,7-8,17H,3,5-6,9H2
InChIKeyVEZHEQYZEHRZKA-UHFFFAOYSA-N
XLogP2.13
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 47003241
N-(2,8-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)-2,2,2-trifluoroacetamide
CID 18566185
2-(piperazin-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 43090470
3-amino-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 1359737
2,2,2-trifluoro-N-(2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)acetamide
CID 18566116
2-(Trifluoromethyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 69324468
2-[(2,2-Difluoroethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 115406622
7-Amino-2-(difluoromethyl)-9-fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 138958344
N-[3-iodo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-8-yl]acetamide
CID 156409383
8-Fluoro-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156409482
3-Iodo-8-(methylamino)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156409625
7-(Azetidin-1-yl)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156409635

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 115518165) is 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCCC(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VEZHEQYZEHRZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)5-3-6-17-9-10-8-12(20)19-7-2-1-4-11(19)18-10/h1-2,4,7-8,17H,3,5-6,9H2.
What are the key properties of 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 285.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,4-trifluorobutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 115518165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).