6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine

C11H15N7O2 — CID 78955451

IUPAC6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCc2nccn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N7O2/c1-12-10-9(18(19)20)11(16-7-15-10)14-4-3-8-13-5-6-17(8)2/h5-7H,3-4H2,1-2H3,(H2,12,14,15,16)
InChIKeyOBIDJAVHCFZASN-UHFFFAOYSA-N
MW277.29 g/mol
LogP0.81
Rot. Bonds6

About 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 78955451) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID78955451
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCc2nccn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N7O2/c1-12-10-9(18(19)20)11(16-7-15-10)14-4-3-8-13-5-6-17(8)2/h5-7H,3-4H2,1-2H3,(H2,12,14,15,16)
InChIKeyOBIDJAVHCFZASN-UHFFFAOYSA-N
XLogP0.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.81
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-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80814642
N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 79738662
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
5-fluoro-6-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-4-amine
CID 103644661
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
6-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447901
6-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-5-propylpyrimidin-4-amine
CID 80908147
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 78955451) is 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCCc2nccn2C)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is OBIDJAVHCFZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-12-10-9(18(19)20)11(16-7-15-10)14-4-3-8-13-5-6-17(8)2/h5-7H,3-4H2,1-2H3,(H2,12,14,15,16).
What are the key properties of 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 277.29 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 78955451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).