1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C11H14N6O3 — CID 103198658

IUPAC1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ncnc(N2CCCC3C(=O)NCC32)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O3/c12-9-8(17(19)20)10(15-5-14-9)16-3-1-2-6-7(16)4-13-11(6)18/h5-7H,1-4H2,(H,13,18)(H2,12,14,15)
InChIKeyYCTGEVPSGRSNBV-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.32
Rot. Bonds2

About 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103198658) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103198658
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ncnc(N2CCCC3C(=O)NCC32)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N6O3/c12-9-8(17(19)20)10(15-5-14-9)16-3-1-2-6-7(16)4-13-11(6)18/h5-7H,1-4H2,(H,13,18)(H2,12,14,15)
InChIKeyYCTGEVPSGRSNBV-UHFFFAOYSA-N
XLogP-0.32
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551
6-(2-ethylpyrrolidin-1-yl)-5-nitropyrimidin-4-amine
CID 80798120
1-(3-amino-5-chloro-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194493
1-(6-amino-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80806765
1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198767
[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116640711
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide
CID 103196049
5-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 103197775
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
1-(5-amino-1,3-thiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194526
(4aR,7aS)-1-(9-ethylpurin-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one;hydroiodide
CID 166207068
1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198659

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103198658) is 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1ncnc(N2CCCC3C(=O)NCC32)c1[N+](=O)[O-].
What is the InChIKey of 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YCTGEVPSGRSNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c12-9-8(17(19)20)10(15-5-14-9)16-3-1-2-6-7(16)4-13-11(6)18/h5-7H,1-4H2,(H,13,18)(H2,12,14,15).
What are the key properties of 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 278.27 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-nitropyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103198658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).