(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione

C13H11N5O5 — CID 97084617

IUPAC(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C13H11N5O5/c19-9-5-4-7(12(20)16-9)14-11-10(18(22)23)13(21)17-6-2-1-3-8(17)15-11/h1-3,6-7,14H,4-5H2,(H,16,19,20)/t7-/m0/s1
InChIKeyGMBNHKLJBPOPGH-ZETCQYMHSA-N
MW317.26 g/mol
LogP-0.18
Rot. Bonds3

About (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione

(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione (PubChem CID 97084617) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione
PubChem CID97084617
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione
SMILESO=C1CC[C@H](Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C13H11N5O5/c19-9-5-4-7(12(20)16-9)14-11-10(18(22)23)13(21)17-6-2-1-3-8(17)15-11/h1-3,6-7,14H,4-5H2,(H,16,19,20)/t7-/m0/s1
InChIKeyGMBNHKLJBPOPGH-ZETCQYMHSA-N
XLogP-0.18
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133386983
2-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 75394125
2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97248827
3-nitro-2-[[(1R,2S,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 124839093
2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92845226
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92864355
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[(1S)-1-cyclohexyl-3-hydroxypropyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95344783
2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97070706
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845
3-nitro-2-(pyridin-3-ylmethylamino)pyrido[1,2-a]pyrimidin-4-one
CID 46633325
N-[(1S)-4-chloro-2,3-dihydro-1H-inden-1-yl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 52535710

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione (CID 97084617) is (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione is O=C1CC[C@H](Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])C(=O)N1.
What is the InChIKey of (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione?
The InChIKey is GMBNHKLJBPOPGH-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11N5O5/c19-9-5-4-7(12(20)16-9)14-11-10(18(22)23)13(21)17-6-2-1-3-8(17)15-11/h1-3,6-7,14H,4-5H2,(H,16,19,20)/t7-/m0/s1.
What are the key properties of (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione?
(3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione has a molecular weight of 317.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]piperidine-2,6-dione is sourced from PubChem (CID 97084617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).