1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile

C10H5N7O3 — CID 115945022

IUPAC1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile
SMILESCOc1ncnc(-n2cnc(C#N)c2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H5N7O3/c1-20-10-8(17(18)19)9(13-4-14-10)16-5-15-6(2-11)7(16)3-12/h4-5H,1H3
InChIKeyUQUGIZKEQHICRV-UHFFFAOYSA-N
MW271.20 g/mol
LogP0.32
Rot. Bonds3

About 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile

1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile (PubChem CID 115945022) has the molecular formula C10H5N7O3 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile
PubChem CID115945022
Molecular FormulaC10H5N7O3
Molecular Weight271.20 g/mol
Exact Mass271.05
IUPAC Name1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile
SMILESCOc1ncnc(-n2cnc(C#N)c2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H5N7O3/c1-20-10-8(17(18)19)9(13-4-14-10)16-5-15-6(2-11)7(16)3-12/h4-5H,1H3
InChIKeyUQUGIZKEQHICRV-UHFFFAOYSA-N
XLogP0.32
TPSA143.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595750
1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391
1-(5-aminopyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 112594849
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945037
3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314793
1-(6-methoxy-5-nitropyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid
CID 104595922
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116636958
1-(3-amino-4-cyano-2-pyridinyl)imidazole-4,5-dicarbonitrile
CID 112594841
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine
CID 22539179

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile (CID 115945022) is 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile is COc1ncnc(-n2cnc(C#N)c2C#N)c1[N+](=O)[O-].
What is the InChIKey of 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is UQUGIZKEQHICRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N7O3/c1-20-10-8(17(18)19)9(13-4-14-10)16-5-15-6(2-11)7(16)3-12/h4-5H,1H3.
What are the key properties of 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 271.20 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115945022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).