5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

C15H14IN7O3 — CID 57403179

IUPAC5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2nnc(COc3ccc([N+](=O)[O-])cc3)c2I)c(N)n1
InChIInChI=1S/C15H14IN7O3/c1-9-18-6-10(15(17)19-9)7-22-14(16)13(20-21-22)8-26-12-4-2-11(3-5-12)23(24)25/h2-6H,7-8H2,1H3,(H2,17,18,19)
InChIKeyYPAJCCZTZCVJJM-UHFFFAOYSA-N
MW467.23 g/mol
LogP2.10
Rot. Bonds6

About 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 57403179) has the molecular formula C15H14IN7O3 and a molecular weight of 467.23 g/mol. Its IUPAC name is 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID57403179
Molecular FormulaC15H14IN7O3
Molecular Weight467.23 g/mol
Exact Mass467.02
IUPAC Name5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2nnc(COc3ccc([N+](=O)[O-])cc3)c2I)c(N)n1
InChIInChI=1S/C15H14IN7O3/c1-9-18-6-10(15(17)19-9)7-22-14(16)13(20-21-22)8-26-12-4-2-11(3-5-12)23(24)25/h2-6H,7-8H2,1H3,(H2,17,18,19)
InChIKeyYPAJCCZTZCVJJM-UHFFFAOYSA-N
XLogP2.10
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-6-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
CID 162664828
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
N-benzyl-6-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]quinazolin-4-amine
CID 162645246
5-[[4-[(2,4-Dinitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57390938
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-[[5-Iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57401433
5-[[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 90276731
2-[[1-[4-(Difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
CID 130309647
US10071988, Example 330
CID 130309649

Frequently Asked Questions

What is the IUPAC name of 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 57403179) is 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2nnc(COc3ccc([N+](=O)[O-])cc3)c2I)c(N)n1.
What is the InChIKey of 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is YPAJCCZTZCVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN7O3/c1-9-18-6-10(15(17)19-9)7-22-14(16)13(20-21-22)8-26-12-4-2-11(3-5-12)23(24)25/h2-6H,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 467.23 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-iodo-4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 57403179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).