4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

C9H16N6O2 — CID 113221961

IUPAC4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N6O2/c1-10-8-7(15(16)17)9(13-6-12-8)11-4-5-14(2)3/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
InChIKeyFGWRUVMYWVHFRB-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.40
Rot. Bonds6

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

4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 113221961) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID113221961
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N6O2/c1-10-8-7(15(16)17)9(13-6-12-8)11-4-5-14(2)3/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
InChIKeyFGWRUVMYWVHFRB-UHFFFAOYSA-N
XLogP0.40
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.40
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

N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 105420900
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755
6-N-methyl-4-N-[2-(1-methylimidazol-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 78955451
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
CID 112726544
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 113221961) is 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is FGWRUVMYWVHFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-10-8-7(15(16)17)9(13-6-12-8)11-4-5-14(2)3/h6H,4-5H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 240.27 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 113221961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).