3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium

C15H21ClN7O2+ — CID 7480450

IUPAC3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H20ClN7O2/c1-22(2)9-3-8-18-15-20-13(17)12(23(24)25)14(21-15)19-11-6-4-10(16)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,17,18,19,20,21)/p+1
InChIKeyWNDVKQXAINIJAI-UHFFFAOYSA-O
MW366.83 g/mol
LogP1.31
Rot. Bonds8

About 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium

3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium (PubChem CID 7480450) has the molecular formula C15H21ClN7O2+ and a molecular weight of 366.83 g/mol. Its IUPAC name is 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
PubChem CID7480450
Molecular FormulaC15H21ClN7O2+
Molecular Weight366.83 g/mol
Exact Mass366.14
IUPAC Name3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H20ClN7O2/c1-22(2)9-3-8-18-15-20-13(17)12(23(24)25)14(21-15)19-11-6-4-10(16)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,17,18,19,20,21)/p+1
InChIKeyWNDVKQXAINIJAI-UHFFFAOYSA-O
XLogP1.31
TPSA123.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium with MolForge

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
2-N-(3-methylbutyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3978539
2-N-(3-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
2-[[4-amino-6-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]acetic acid
CID 3320391
4-N-(3,4-dimethylphenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3612917
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-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7523489

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium (CID 7480450) is 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium is C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
The InChIKey is WNDVKQXAINIJAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClN7O2/c1-22(2)9-3-8-18-15-20-13(17)12(23(24)25)14(21-15)19-11-6-4-10(16)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,17,18,19,20,21)/p+1.
What are the key properties of 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium has a molecular weight of 366.83 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7480450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).