4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

C14H25N5O2 — CID 80839033

IUPAC4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCC(C)(C)CNc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-6-7-8-14(2,3)9-16-13-11(19(20)21)12(15-4)17-10-18-13/h10H,5-9H2,1-4H3,(H2,15,16,17,18)
InChIKeyFHJSRTDFRZXTLI-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.44
Rot. Bonds9

About 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80839033) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80839033
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCCCCC(C)(C)CNc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-6-7-8-14(2,3)9-16-13-11(19(20)21)12(15-4)17-10-18-13/h10H,5-9H2,1-4H3,(H2,15,16,17,18)
InChIKeyFHJSRTDFRZXTLI-UHFFFAOYSA-N
XLogP3.44
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine with MolForge

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Related Compounds

2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-ol
CID 103731229
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
CID 112726544
3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
CID 104508088
6-N-methyl-4-N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 78963058
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80839033) is 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is CCCCCC(C)(C)CNc1ncnc(NC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is FHJSRTDFRZXTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-5-6-7-8-14(2,3)9-16-13-11(19(20)21)12(15-4)17-10-18-13/h10H,5-9H2,1-4H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80839033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).