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

C15H15IN6O — CID 57401433

IUPAC5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2nnc(COc3ccccc3)c2I)c(N)n1
InChIInChI=1S/C15H15IN6O/c1-10-18-7-11(15(17)19-10)8-22-14(16)13(20-21-22)9-23-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3,(H2,17,18,19)
InChIKeyYUOYTIOQAJHRRK-UHFFFAOYSA-N
MW422.23 g/mol
LogP2.19
Rot. Bonds5

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

5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 57401433) has the molecular formula C15H15IN6O and a molecular weight of 422.23 g/mol. Its IUPAC name is 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID57401433
Molecular FormulaC15H15IN6O
Molecular Weight422.23 g/mol
Exact Mass422.04
IUPAC Name5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2nnc(COc3ccccc3)c2I)c(N)n1
InChIInChI=1S/C15H15IN6O/c1-10-18-7-11(15(17)19-10)8-22-14(16)13(20-21-22)9-23-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3,(H2,17,18,19)
InChIKeyYUOYTIOQAJHRRK-UHFFFAOYSA-N
XLogP2.19
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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
Methyl 2-[4-[[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenyl]acetate
CID 57390939
2-Methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine
CID 57391535
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
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-Chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
CID 57403178

Frequently Asked Questions

What is the IUPAC name of 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 57401433) is 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2nnc(COc3ccccc3)c2I)c(N)n1.
What is the InChIKey of 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is YUOYTIOQAJHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN6O/c1-10-18-7-11(15(17)19-10)8-22-14(16)13(20-21-22)9-23-12-5-3-2-4-6-12/h2-7H,8-9H2,1H3,(H2,17,18,19).
What are the key properties of 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 422.23 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-iodo-4-(phenoxymethyl)triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 57401433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).