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

C15H14ClN7O3 — CID 56951052

IUPAC5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1
InChIInChI=1S/C15H14ClN7O3/c1-9-18-5-10(15(17)19-9)6-22-7-11(20-21-22)8-26-14-3-2-12(23(24)25)4-13(14)16/h2-5,7H,6,8H2,1H3,(H2,17,18,19)
InChIKeyQONWAEAHFQWHEV-UHFFFAOYSA-N
MW375.78 g/mol
LogP2.15
Rot. Bonds6

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

5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 56951052) has the molecular formula C15H14ClN7O3 and a molecular weight of 375.78 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID56951052
Molecular FormulaC15H14ClN7O3
Molecular Weight375.78 g/mol
Exact Mass375.08
IUPAC Name5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1
InChIInChI=1S/C15H14ClN7O3/c1-9-18-5-10(15(17)19-9)6-22-7-11(20-21-22)8-26-14-3-2-12(23(24)25)4-13(14)16/h2-5,7H,6,8H2,1H3,(H2,17,18,19)
InChIKeyQONWAEAHFQWHEV-UHFFFAOYSA-N
XLogP2.15
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(2-chloro-4-nitrophenoxy)acetamide
CID 90681726
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-[(2,4-Dichlorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57394455
5-[[4-[(2-Chloro-4-fluorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57395020
5-[[4-[(4-Chlorophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57396769
5-[[4-[(2-Chloro-5-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57396770
2-Methyl-5-[[4-[2-(4-nitrophenoxy)ethyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 168269778
2-Methyl-5-[[4-[2-(3-nitrophenoxy)ethyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 168275509
2-[[1-(4-Chloro-3-methoxyphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130311761

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 56951052) is 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2cc(COc3ccc([N+](=O)[O-])cc3Cl)nn2)c(N)n1.
What is the InChIKey of 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is QONWAEAHFQWHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7O3/c1-9-18-5-10(15(17)19-9)6-22-7-11(20-21-22)8-26-14-3-2-12(23(24)25)4-13(14)16/h2-5,7H,6,8H2,1H3,(H2,17,18,19).
What are the key properties of 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 375.78 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-4-nitrophenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 56951052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).