5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

C16H17ClN6O — CID 57403178

IUPAC5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc(Cl)c(C)c3)nn2)c(N)n1
InChIInChI=1S/C16H17ClN6O/c1-10-5-14(3-4-15(10)17)24-9-13-8-23(22-21-13)7-12-6-19-11(2)20-16(12)18/h3-6,8H,7,9H2,1-2H3,(H2,18,19,20)
InChIKeyURHJOHCFVBBAOG-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.55
Rot. Bonds5

About 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine

5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 57403178) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID57403178
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3ccc(Cl)c(C)c3)nn2)c(N)n1
InChIInChI=1S/C16H17ClN6O/c1-10-5-14(3-4-15(10)17)24-9-13-8-23(22-21-13)7-12-6-19-11(2)20-16(12)18/h3-6,8H,7,9H2,1-2H3,(H2,18,19,20)
InChIKeyURHJOHCFVBBAOG-UHFFFAOYSA-N
XLogP2.55
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine (CID 57403178) is 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(Cn2cc(COc3ccc(Cl)c(C)c3)nn2)c(N)n1.
What is the InChIKey of 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is URHJOHCFVBBAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-10-5-14(3-4-15(10)17)24-9-13-8-23(22-21-13)7-12-6-19-11(2)20-16(12)18/h3-6,8H,7,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 344.81 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-chloro-3-methylphenoxy)methyl]triazol-1-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 57403178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).