(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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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).