2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

C13H14N6O3 — CID 136554465

IUPAC2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESNc1nc(C2CCN(c3ccc([N+](=O)[O-])cn3)C2)cc(=O)[nH]1
InChIInChI=1S/C13H14N6O3/c14-13-16-10(5-12(20)17-13)8-3-4-18(7-8)11-2-1-9(6-15-11)19(21)22/h1-2,5-6,8H,3-4,7H2,(H3,14,16,17,20)
InChIKeyBKDQLRHRGWGIGH-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.65
Rot. Bonds3

About 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136554465) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136554465
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESNc1nc(C2CCN(c3ccc([N+](=O)[O-])cn3)C2)cc(=O)[nH]1
InChIInChI=1S/C13H14N6O3/c14-13-16-10(5-12(20)17-13)8-3-4-18(7-8)11-2-1-9(6-15-11)19(21)22/h1-2,5-6,8H,3-4,7H2,(H3,14,16,17,20)
InChIKeyBKDQLRHRGWGIGH-UHFFFAOYSA-N
XLogP0.65
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136554465) is 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is Nc1nc(C2CCN(c3ccc([N+](=O)[O-])cn3)C2)cc(=O)[nH]1.
What is the InChIKey of 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is BKDQLRHRGWGIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c14-13-16-10(5-12(20)17-13)8-3-4-18(7-8)11-2-1-9(6-15-11)19(21)22/h1-2,5-6,8H,3-4,7H2,(H3,14,16,17,20).
What are the key properties of 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 302.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136554465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).