4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine

C15H16N6O — CID 935375

IUPAC4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3ccccc3)n2)n1
InChIInChI=1S/C15H16N6O/c1-10-8-11(2)17-14(16-10)19-15-18-13(20-21-15)9-22-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,17,18,19,20,21)
InChIKeyJLJZLLDALDSFQD-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.53
Rot. Bonds5

About 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine

4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 935375) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID935375
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3ccccc3)n2)n1
InChIInChI=1S/C15H16N6O/c1-10-8-11(2)17-14(16-10)19-15-18-13(20-21-15)9-22-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,17,18,19,20,21)
InChIKeyJLJZLLDALDSFQD-UHFFFAOYSA-N
XLogP2.53
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 935375) is 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine is Cc1cc(C)nc(Nc2n[nH]c(COc3ccccc3)n2)n1.
What is the InChIKey of 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is JLJZLLDALDSFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c1-10-8-11(2)17-14(16-10)19-15-18-13(20-21-15)9-22-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,17,18,19,20,21).
What are the key properties of 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 296.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).