2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one

C10H7N5O5 — CID 135459363

IUPAC2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H7N5O5/c11-10-12-7(8(15(19)20)9(16)13-10)5-1-3-6(4-2-5)14(17)18/h1-4H,(H3,11,12,13,16)
InChIKeyLWBJSUROXMICBP-UHFFFAOYSA-N
MW277.20 g/mol
LogP0.84
Rot. Bonds3

About 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one

2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one (PubChem CID 135459363) has the molecular formula C10H7N5O5 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one
PubChem CID135459363
Molecular FormulaC10H7N5O5
Molecular Weight277.20 g/mol
Exact Mass277.04
IUPAC Name2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one
SMILESNc1nc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H7N5O5/c11-10-12-7(8(15(19)20)9(16)13-10)5-1-3-6(4-2-5)14(17)18/h1-4H,(H3,11,12,13,16)
InChIKeyLWBJSUROXMICBP-UHFFFAOYSA-N
XLogP0.84
TPSA158.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 50.84
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

5-Nitro-6-[2-(4-nitro-phenyl)-vinyl]-1H-pyrimidine-2,4-dione
CID 5758421
5-Nitro-6-[2-(3-nitro-phenyl)-vinyl]-1H-pyrimidine-2,4-dione
CID 5758422
2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 135454026
6-(4-Nitrobenzyl)pyrimidine-2,4(1h,3h)-dione
CID 266415
2-Amino-5-nitroso-6-(4-toluidino)-4-pyrimidinol
CID 135408648
5-[1-(4-Nitro-phenyl)-meth-(Z)-ylidene]-imidazolidine-2,4-dione
CID 6185786
2-Amino-5-chloro-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135480633
2-Amino-5-iodo-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135480634
4-Imidazolidinone, 2-acetylimino-1-methyl-5-(p-nitrobenzylidene)-
CID 6435298
2-amino-6-methyl-3-(4-nitrobenzyl)-4(3H)-pyrimidinone
CID 3735058
2-Amino-5-bromo-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135415735
6-(3-Nitrophenyl)-5-cyano-4-hydroxy-2-aminopyrimidine
CID 135912053

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one (CID 135459363) is 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one is Nc1nc(-c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
The InChIKey is LWBJSUROXMICBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O5/c11-10-12-7(8(15(19)20)9(16)13-10)5-1-3-6(4-2-5)14(17)18/h1-4H,(H3,11,12,13,16).
What are the key properties of 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one?
2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one has a molecular weight of 277.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-4-(4-nitrophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135459363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).