4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine

C18H26N7O3+ — CID 7461205

IUPAC4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H25N7O3/c1-13-4-2-5-14(12-13)21-17-15(25(26)27)16(19)22-18(23-17)20-6-3-7-24-8-10-28-11-9-24/h2,4-5,12H,3,6-11H2,1H3,(H4,19,20,21,22,23)/p+1
InChIKeyUAWPCMMEJVHXTK-UHFFFAOYSA-O
MW388.45 g/mol
LogP0.74
Rot. Bonds8

About 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 7461205) has the molecular formula C18H26N7O3+ and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID7461205
Molecular FormulaC18H26N7O3+
Molecular Weight388.45 g/mol
Exact Mass388.21
IUPAC Name4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H25N7O3/c1-13-4-2-5-14(12-13)21-17-15(25(26)27)16(19)22-18(23-17)20-6-3-7-24-8-10-28-11-9-24/h2,4-5,12H,3,6-11H2,1H3,(H4,19,20,21,22,23)/p+1
InChIKeyUAWPCMMEJVHXTK-UHFFFAOYSA-O
XLogP0.74
TPSA132.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-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

4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461429
4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 7463613
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3799137
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
4-N-(3-methylphenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7479587
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
4-N-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3311464
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (CID 7461205) is 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is Cc1cccc(Nc2nc(NCCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is UAWPCMMEJVHXTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N7O3/c1-13-4-2-5-14(12-13)21-17-15(25(26)27)16(19)22-18(23-17)20-6-3-7-24-8-10-28-11-9-24/h2,4-5,12H,3,6-11H2,1H3,(H4,19,20,21,22,23)/p+1.
What are the key properties of 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 388.45 g/mol, XLogP of 0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 7461205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).