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

C19H18N6O — CID 2037630

IUPAC4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3cccc4ccccc34)n2)n1
InChIInChI=1S/C19H18N6O/c1-12-10-13(2)21-18(20-12)23-19-22-17(24-25-19)11-26-16-9-5-7-14-6-3-4-8-15(14)16/h3-10H,11H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyWBQCCPNJZHQJPQ-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.69
Rot. Bonds5

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

4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine (PubChem CID 2037630) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
PubChem CID2037630
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(COc3cccc4ccccc34)n2)n1
InChIInChI=1S/C19H18N6O/c1-12-10-13(2)21-18(20-12)23-19-22-17(24-25-19)11-26-16-9-5-7-14-6-3-4-8-15(14)16/h3-10H,11H2,1-2H3,(H2,20,21,22,23,24,25)
InChIKeyWBQCCPNJZHQJPQ-UHFFFAOYSA-N
XLogP3.69
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.69
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-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine (CID 2037630) is 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine is Cc1cc(C)nc(Nc2n[nH]c(COc3cccc4ccccc34)n2)n1.
What is the InChIKey of 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
The InChIKey is WBQCCPNJZHQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-12-10-13(2)21-18(20-12)23-19-22-17(24-25-19)11-26-16-9-5-7-14-6-3-4-8-15(14)16/h3-10H,11H2,1-2H3,(H2,20,21,22,23,24,25).
What are the key properties of 4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine?
4,6-dimethyl-N-[5-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine has a molecular weight of 346.39 g/mol, XLogP of 3.69, 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-(naphthalen-1-yloxymethyl)-1H-1,2,4-triazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 2037630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).