6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine

C12H17N7O2 — CID 80782851

IUPAC6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(C)Cn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N7O2/c1-3-14-11-10(19(20)21)12(16-7-15-11)17-9(2)6-18-5-4-13-8-18/h4-5,7-9H,3,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyVNIWEEFXSQGKPC-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.51
Rot. Bonds7

About 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80782851) has the molecular formula C12H17N7O2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID80782851
Molecular FormulaC12H17N7O2
Molecular Weight291.32 g/mol
Exact Mass291.14
IUPAC Name6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(C)Cn2ccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N7O2/c1-3-14-11-10(19(20)21)12(16-7-15-11)17-9(2)6-18-5-4-13-8-18/h4-5,7-9H,3,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyVNIWEEFXSQGKPC-UHFFFAOYSA-N
XLogP1.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
6-hydrazinyl-5-nitro-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidin-4-amine
CID 80895976
N-ethyl-6-imidazol-1-yl-5-nitropyrimidin-4-amine
CID 23487256
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809506
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
3-hydrazinyl-N-(1-imidazol-1-ylpropan-2-yl)-2-nitroaniline
CID 80896955
N-(1-imidazol-1-ylpropan-2-yl)-6-methoxy-5-methylpyrimidin-4-amine
CID 66327883
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine (CID 80782851) is 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(NC(C)Cn2ccnc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VNIWEEFXSQGKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O2/c1-3-14-11-10(19(20)21)12(16-7-15-11)17-9(2)6-18-5-4-13-8-18/h4-5,7-9H,3,6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 291.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80782851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).