2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C14H16F3N3O — CID 115518742

IUPAC2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCCCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)6-2-3-7-18-10-11-9-13(21)20-8-4-1-5-12(20)19-11/h1,4-5,8-9,18H,2-3,6-7,10H2
InChIKeyVUYVPHZOHZUHKP-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.52
Rot. Bonds6

About 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 115518742) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID115518742
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCCCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)6-2-3-7-18-10-11-9-13(21)20-8-4-1-5-12(20)19-11/h1,4-5,8-9,18H,2-3,6-7,10H2
InChIKeyVUYVPHZOHZUHKP-UHFFFAOYSA-N
XLogP2.52
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.52
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-(piperazin-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 43090470
N-{2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}pentanamide
CID 7217027
2,2,2-trifluoro-N-(2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)acetamide
CID 18566116
2-[(2,2-Difluoroethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 115406622
3-Iodo-8-(methylamino)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156409625
3-Methyl-8-(methylamino)-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 156454928
N-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-8-yl]acetamide
CID 156454929
2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 42949473
2-[(2,2,2-Trifluoroethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60690055
2-[(3,3,3-Trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 63226374
7-Amino-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83895447
9-Amino-2-(trifluoromethyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83895449

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 115518742) is 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCCCC(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VUYVPHZOHZUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)6-2-3-7-18-10-11-9-13(21)20-8-4-1-5-12(20)19-11/h1,4-5,8-9,18H,2-3,6-7,10H2.
What are the key properties of 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 299.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5,5-trifluoropentylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 115518742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).