1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine

C12H19N5O2 — CID 115309590

IUPAC1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine
SMILESNCC(Nc1ncc([N+](=O)[O-])cn1)C1CCCCC1
InChIInChI=1S/C12H19N5O2/c13-6-11(9-4-2-1-3-5-9)16-12-14-7-10(8-15-12)17(18)19/h7-9,11H,1-6,13H2,(H,14,15,16)
InChIKeyDQOCDZJBNMKGBZ-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.70
Rot. Bonds5

About 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine

1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine (PubChem CID 115309590) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine
PubChem CID115309590
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine
SMILESNCC(Nc1ncc([N+](=O)[O-])cn1)C1CCCCC1
InChIInChI=1S/C12H19N5O2/c13-6-11(9-4-2-1-3-5-9)16-12-14-7-10(8-15-12)17(18)19/h7-9,11H,1-6,13H2,(H,14,15,16)
InChIKeyDQOCDZJBNMKGBZ-UHFFFAOYSA-N
XLogP1.70
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-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

N-(1-cyclohexylpropyl)-5-nitropyrimidin-2-amine
CID 55069697
1-cyclohexyl-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309542
1-cyclopentyl-N-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106738165
N-(5-bromopyrimidin-2-yl)-1-cyclopentylethane-1,2-diamine
CID 106738307
1-cyclohexyl-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309440
N-(2-amino-1-cyclohexylethyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119591180
1-cyclohexyl-N-(4-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309514
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095
1-cyclopropyl-N-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 65189039
1-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
1-cyclohexyl-N-(4-methylpyrimidin-2-yl)ethane-1,2-diamine
CID 115309530
1-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)ethane-1,2-diamine
CID 106738262

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine (CID 115309590) is 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine is NCC(Nc1ncc([N+](=O)[O-])cn1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine?
The InChIKey is DQOCDZJBNMKGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c13-6-11(9-4-2-1-3-5-9)16-12-14-7-10(8-15-12)17(18)19/h7-9,11H,1-6,13H2,(H,14,15,16).
What are the key properties of 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine?
1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine has a molecular weight of 265.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-(5-nitropyrimidin-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 115309590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).