2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C12H12F3N3O — CID 63226374

IUPAC2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)4-5-16-8-9-7-11(19)18-6-2-1-3-10(18)17-9/h1-3,6-7,16H,4-5,8H2
InChIKeyNOPBMVDSHMVRAL-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.74
Rot. Bonds4

About 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 63226374) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID63226374
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCCC(F)(F)F)nc2ccccn12
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)4-5-16-8-9-7-11(19)18-6-2-1-3-10(18)17-9/h1-3,6-7,16H,4-5,8H2
InChIKeyNOPBMVDSHMVRAL-UHFFFAOYSA-N
XLogP1.74
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 63226374) is 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCCC(F)(F)F)nc2ccccn12.
What is the InChIKey of 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NOPBMVDSHMVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)4-5-16-8-9-7-11(19)18-6-2-1-3-10(18)17-9/h1-3,6-7,16H,4-5,8H2.
What are the key properties of 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 271.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,3-trifluoropropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 63226374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).