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

C15H18F3N5O3 — CID 71854374

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

2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 71854374) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 71854374
• Molecular Formula: C15H18F3N5O3
• Molecular Weight: 373.34 g/mol
• Exact Mass: 373.14
• IUPAC Name: 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
• SMILES: CCN(CCN(C)CC(F)(F)F)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C15H18F3N5O3/c1-3-21(9-8-20(2)10-15(16,17)18)13-12(23(25)26)14(24)22-7-5-4-6-11(22)19-13/h4-7H,3,8-10H2,1-2H3
• InChIKey: MKTHDQCIFDRVRM-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 83.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.34
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 71854374) is 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CCN(CCN(C)CC(F)(F)F)c1nc2ccccn2c(=O)c1[N+](=O)[O-].

What is the InChIKey of 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is MKTHDQCIFDRVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3/c1-3-21(9-8-20(2)10-15(16,17)18)13-12(23(25)26)14(24)22-7-5-4-6-11(22)19-13/h4-7H,3,8-10H2,1-2H3.

What are the key properties of 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 373.34 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 71854374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).