2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H23N5O3 — CID 92864355

About 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 92864355) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 92864355
• Molecular Formula: C17H23N5O3
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.18
• IUPAC Name: 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
• SMILES: C[C@H]1C[C@H](C)CN(CCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])C1
• InChI: InChI=1S/C17H23N5O3/c1-12-9-13(2)11-20(10-12)8-6-18-16-15(22(24)25)17(23)21-7-4-3-5-14(21)19-16/h3-5,7,12-13,18H,6,8-11H2,1-2H3/t12-,13-/m0/s1
• InChIKey: MXQBMUXTACRWKD-STQMWFEESA-N
• XLogP: 1.99
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
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-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 92864355) is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is C[C@H]1C[C@H](C)CN(CCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])C1.

What is the InChIKey of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is MXQBMUXTACRWKD-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12-9-13(2)11-20(10-12)8-6-18-16-15(22(24)25)17(23)21-7-4-3-5-14(21)19-16/h3-5,7,12-13,18H,6,8-11H2,1-2H3/t12-,13-/m0/s1.

What are the key properties of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 92864355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).