2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C14H16F3N5O3 — CID 42962034

IUPAC2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C14H16F3N5O3/c1-20(9-14(15,16)17)7-4-6-18-12-11(22(24)25)13(23)21-8-3-2-5-10(21)19-12/h2-3,5,8,18H,4,6-7,9H2,1H3
InChIKeyIYAUNLURCXWUBU-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.90
Rot. Bonds7

About 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 42962034) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID42962034
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C14H16F3N5O3/c1-20(9-14(15,16)17)7-4-6-18-12-11(22(24)25)13(23)21-8-3-2-5-10(21)19-12/h2-3,5,8,18H,4,6-7,9H2,1H3
InChIKeyIYAUNLURCXWUBU-UHFFFAOYSA-N
XLogP1.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 42962034) is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CN(CCCNc1nc2ccccn2c(=O)c1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IYAUNLURCXWUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-20(9-14(15,16)17)7-4-6-18-12-11(22(24)25)13(23)21-8-3-2-5-10(21)19-12/h2-3,5,8,18H,4,6-7,9H2,1H3.
What are the key properties of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 359.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42962034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).