2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine

C17H22N6O2 — CID 3764201

IUPAC2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccccc2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O2/c18-15-14(23(24)25)16(20-13-9-5-2-6-10-13)22-17(21-15)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,18,19,20,21,22)
InChIKeyXCYSOAMZJJDWRE-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.32
Rot. Bonds6

About 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine

2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3764201) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID3764201
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccccc2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N6O2/c18-15-14(23(24)25)16(20-13-9-5-2-6-10-13)22-17(21-15)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,18,19,20,21,22)
InChIKeyXCYSOAMZJJDWRE-UHFFFAOYSA-N
XLogP3.32
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.32
H-Bond Donors ≤ 53
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 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine 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

2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 3701596
4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
4-N,6-N-dicyclopentyl-5-nitro-2-phenylpyrimidine-4,6-diamine
CID 10785195
6-N-benzyl-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135747
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine (CID 3764201) is 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine is Nc1nc(NCc2ccccc2)nc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is XCYSOAMZJJDWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c18-15-14(23(24)25)16(20-13-9-5-2-6-10-13)22-17(21-15)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H4,18,19,20,21,22).
What are the key properties of 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 342.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3764201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).