N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

C15H15ClN6O — CID 666091

IUPACN-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H15ClN6O/c1-9-7-10(2)18-14(17-9)20-15-19-13(21-22-15)8-23-12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyDZPSKVLJXKFCNG-UHFFFAOYSA-N
MW330.78 g/mol
LogP3.19
Rot. Bonds5

About N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 666091) has the molecular formula C15H15ClN6O and a molecular weight of 330.78 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
PubChem CID666091
Molecular FormulaC15H15ClN6O
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H15ClN6O/c1-9-7-10(2)18-14(17-9)20-15-19-13(21-22-15)8-23-12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyDZPSKVLJXKFCNG-UHFFFAOYSA-N
XLogP3.19
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine (CID 666091) is N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(Nc2n[nH]c(COc3ccc(Cl)cc3)n2)n1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is DZPSKVLJXKFCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O/c1-9-7-10(2)18-14(17-9)20-15-19-13(21-22-15)8-23-12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H2,17,18,19,20,21,22).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 330.78 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 666091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).