4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile

C13H12N6O2 — CID 80737935

IUPAC4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1ncnc(Nc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O2/c1-2-15-12-11(19(20)21)13(17-8-16-12)18-10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3,(H2,15,16,17,18)
InChIKeyYDOBVQSOBZNQJU-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.43
Rot. Bonds5

About 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile

4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile (PubChem CID 80737935) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
PubChem CID80737935
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESCCNc1ncnc(Nc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O2/c1-2-15-12-11(19(20)21)13(17-8-16-12)18-10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3,(H2,15,16,17,18)
InChIKeyYDOBVQSOBZNQJU-UHFFFAOYSA-N
XLogP2.43
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.43
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

4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80760375
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
4-N-(4-bromophenyl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486754
1-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80850004
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile (CID 80737935) is 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile is CCNc1ncnc(Nc2ccc(C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YDOBVQSOBZNQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-2-15-12-11(19(20)21)13(17-8-16-12)18-10-5-3-9(7-14)4-6-10/h3-6,8H,2H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile?
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 80737935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).