2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile

C6H6N6O3 — CID 135843165

IUPAC2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
SMILESN#CCNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N6O3/c7-1-2-9-4-3(12(14)15)5(13)11-6(8)10-4/h2H2,(H4,8,9,10,11,13)
InChIKeySACUMPUOVYORMK-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.80
Rot. Bonds3

About 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile

2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile (PubChem CID 135843165) has the molecular formula C6H6N6O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
PubChem CID135843165
Molecular FormulaC6H6N6O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
SMILESN#CCNc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H6N6O3/c7-1-2-9-4-3(12(14)15)5(13)11-6(8)10-4/h2H2,(H4,8,9,10,11,13)
InChIKeySACUMPUOVYORMK-UHFFFAOYSA-N
XLogP-0.80
TPSA150.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Amino-6-(methylamino)-5-nitroso-4-pyrimidinol
CID 135429858
6-Methylamino-5-nitroisocytosine
CID 135509070
2-Amino-6-methyl-5-nitropyrimidin-4-ol
CID 135460304
2,6-diamino-5-nitropyrimidin-4(3H)-one
CID 135461662
6-(Methylamino)-5-nitro-4-pyrimidinol
CID 135424258
2-Amino-5-nitropyrimidin-4(1H)-one
CID 252091
2-amino-4-(ethylamino)-5-nitroso-1H-pyrimidin-6-one
CID 135987603
2-amino-5-nitroso-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 135987607
6-Amino-5-nitropyrimidin-4-ol
CID 135441823
Pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-
CID 171384016
Pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-
CID 171384086
Pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-
CID 171384531

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
The IUPAC name of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile (CID 135843165) is 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile.
What is the SMILES notation for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
The canonical SMILES for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile is N#CCNc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
The InChIKey is SACUMPUOVYORMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O3/c7-1-2-9-4-3(12(14)15)5(13)11-6(8)10-4/h2H2,(H4,8,9,10,11,13).
What are the key properties of 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile has a molecular weight of 210.15 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile is sourced from PubChem (CID 135843165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).