3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one

C19H22N8O3 — CID 42947555

IUPAC3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCCCN2CCN(c3ncccn3)CC2)nc2ccccn12
InChIInChI=1S/C19H22N8O3/c28-18-16(27(29)30)17(23-15-5-1-2-10-26(15)18)20-8-4-9-24-11-13-25(14-12-24)19-21-6-3-7-22-19/h1-3,5-7,10,20H,4,8-9,11-14H2
InChIKeyRPGXAFCLHAUCFU-UHFFFAOYSA-N
MW410.44 g/mol
LogP1.02
Rot. Bonds7

About 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42947555) has the molecular formula C19H22N8O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID42947555
Molecular FormulaC19H22N8O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(NCCCN2CCN(c3ncccn3)CC2)nc2ccccn12
InChIInChI=1S/C19H22N8O3/c28-18-16(27(29)30)17(23-15-5-1-2-10-26(15)18)20-8-4-9-24-11-13-25(14-12-24)19-21-6-3-7-22-19/h1-3,5-7,10,20H,4,8-9,11-14H2
InChIKeyRPGXAFCLHAUCFU-UHFFFAOYSA-N
XLogP1.02
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

3-nitro-2-[2-(pyrazin-2-ylamino)ethylamino]pyrido[1,2-a]pyrimidin-4-one
CID 43067229
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92864355
5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 25330104
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
3-nitro-2-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 55523228
N-[2-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 47021470
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490
3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 55729028
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one (CID 42947555) is 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(NCCCN2CCN(c3ncccn3)CC2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RPGXAFCLHAUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3/c28-18-16(27(29)30)17(23-15-5-1-2-10-26(15)18)20-8-4-9-24-11-13-25(14-12-24)19-21-6-3-7-22-19/h1-3,5-7,10,20H,4,8-9,11-14H2.
What are the key properties of 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 410.44 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42947555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).