4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine

C18H17N7O — CID 934695

IUPAC4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3cccc4cccnc34)n2)n1
InChIInChI=1S/C18H17N7O/c1-11-9-12(2)21-17(20-11)23-18-22-15(24-25-18)10-26-14-7-3-5-13-6-4-8-19-16(13)14/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyNCRGJEMRXBDVEJ-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.08
Rot. Bonds5

About 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine

4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 934695) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID934695
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3cccc4cccnc34)n2)n1
InChIInChI=1S/C18H17N7O/c1-11-9-12(2)21-17(20-11)23-18-22-15(24-25-18)10-26-14-7-3-5-13-6-4-8-19-16(13)14/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyNCRGJEMRXBDVEJ-UHFFFAOYSA-N
XLogP3.08
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 934695) is 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine is Cc1cc(C)nc(Nc2n[nH]c(COc3cccc4cccnc34)n2)n1.
What is the InChIKey of 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is NCRGJEMRXBDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-11-9-12(2)21-17(20-11)23-18-22-15(24-25-18)10-26-14-7-3-5-13-6-4-8-19-16(13)14/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 347.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[5-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 934695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).