2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C16H22N6O3 — CID 94751490

IUPAC2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CCN(C)CC1
InChIInChI=1S/C16H22N6O3/c1-12(20-9-7-19(2)8-10-20)11-17-15-14(22(24)25)16(23)21-6-4-3-5-13(21)18-15/h3-6,12,17H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyDARBXTRTWPZBPT-LBPRGKRZSA-N
MW346.39 g/mol
LogP0.65
Rot. Bonds5

About 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 94751490) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID94751490
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CCN(C)CC1
InChIInChI=1S/C16H22N6O3/c1-12(20-9-7-19(2)8-10-20)11-17-15-14(22(24)25)16(23)21-6-4-3-5-13(21)18-15/h3-6,12,17H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyDARBXTRTWPZBPT-LBPRGKRZSA-N
XLogP0.65
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 94751490) is 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is C[C@@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CCN(C)CC1.
What is the InChIKey of 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DARBXTRTWPZBPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-12(20-9-7-19(2)8-10-20)11-17-15-14(22(24)25)16(23)21-6-4-3-5-13(21)18-15/h3-6,12,17H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 346.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 94751490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).