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

C13H24N6O2 — CID 80795062

IUPAC4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(C)CN(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N6O2/c1-5-14-12-11(19(20)21)13(16-9-15-12)17-10(4)8-18(6-2)7-3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyIJMKDVNSQKHBQA-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.96
Rot. Bonds9

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

4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80795062) has the molecular formula C13H24N6O2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
PubChem CID80795062
Molecular FormulaC13H24N6O2
Molecular Weight296.38 g/mol
Exact Mass296.20
IUPAC Name4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC(C)CN(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H24N6O2/c1-5-14-12-11(19(20)21)13(16-9-15-12)17-10(4)8-18(6-2)7-3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17)
InChIKeyIJMKDVNSQKHBQA-UHFFFAOYSA-N
XLogP1.96
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.96
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'}

Analyze 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 80782851
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80816428
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
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
6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
CID 106042282
N-butan-2-yl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22537563
2-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine (CID 80795062) is 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(NC(C)CN(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is IJMKDVNSQKHBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O2/c1-5-14-12-11(19(20)21)13(16-9-15-12)17-10(4)8-18(6-2)7-3/h9-10H,5-8H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine?
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 296.38 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80795062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).