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

C17H24N7O3+ — CID 7463613

IUPAC4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H23N7O3/c1-12-2-4-13(5-3-12)20-16-14(24(25)26)15(18)21-17(22-16)19-6-7-23-8-10-27-11-9-23/h2-5H,6-11H2,1H3,(H4,18,19,20,21,22)/p+1
InChIKeyZAEDLYCZVVWZRO-UHFFFAOYSA-O
MW374.43 g/mol
LogP0.35
Rot. Bonds7

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

4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 7463613) has the molecular formula C17H24N7O3+ and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID7463613
Molecular FormulaC17H24N7O3+
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H23N7O3/c1-12-2-4-13(5-3-12)20-16-14(24(25)26)15(18)21-17(22-16)19-6-7-23-8-10-27-11-9-23/h2-5H,6-11H2,1H3,(H4,18,19,20,21,22)/p+1
InChIKeyZAEDLYCZVVWZRO-UHFFFAOYSA-O
XLogP0.35
TPSA132.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine with MolForge

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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-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461205
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3799137
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
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
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450
6-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 25352579

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine (CID 7463613) is 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(NCC[NH+]3CCOCC3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is ZAEDLYCZVVWZRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N7O3/c1-12-2-4-13(5-3-12)20-16-14(24(25)26)15(18)21-17(22-16)19-6-7-23-8-10-27-11-9-23/h2-5H,6-11H2,1H3,(H4,18,19,20,21,22)/p+1.
What are the key properties of 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 374.43 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylphenyl)-2-N-(2-morpholin-4-ium-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 7463613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).