5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

C15H14N8O5 — CID 57390938

IUPAC5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)c(N)n1
InChIInChI=1S/C15H14N8O5/c1-9-17-5-10(15(16)18-9)6-21-7-11(19-20-21)8-28-14-3-2-12(22(24)25)4-13(14)23(26)27/h2-5,7H,6,8H2,1H3,(H2,16,17,18)
InChIKeyLRDPADXCVWMULC-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.40
Rot. Bonds7

About 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 57390938) has the molecular formula C15H14N8O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID57390938
Molecular FormulaC15H14N8O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Name5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)c(N)n1
InChIInChI=1S/C15H14N8O5/c1-9-17-5-10(15(16)18-9)6-21-7-11(19-20-21)8-28-14-3-2-12(22(24)25)4-13(14)23(26)27/h2-5,7H,6,8H2,1H3,(H2,16,17,18)
InChIKeyLRDPADXCVWMULC-UHFFFAOYSA-N
XLogP1.40
TPSA178.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine 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

5-[[4-[(2-Chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 56951052
2-Methyl-5-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57395923
5-[[5-Iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57403179
N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
CID 162645246
N-(3-nitrophenyl)-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
CID 162676437
2-Methyl-5-[[4-[(2-nitrophenoxy)methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57393357
5-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57400271
2-Methyl-5-[[4-(phenoxymethyl)triazol-1-yl]methyl]pyrimidin-4-amine
CID 57401134
5-[[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 90276731
US10071988, Example 333
CID 130309668
1-[2-(2-Methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
1-[2-(2-Methyl-5-nitroimidazol-1-yl)ethyl]-4-[(4-nitrophenoxy)methyl]triazole
CID 44582451

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 57390938) is 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2)c(N)n1.
What is the InChIKey of 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is LRDPADXCVWMULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O5/c1-9-17-5-10(15(16)18-9)6-21-7-11(19-20-21)8-28-14-3-2-12(22(24)25)4-13(14)23(26)27/h2-5,7H,6,8H2,1H3,(H2,16,17,18).
What are the key properties of 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 386.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,4-dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 57390938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).