2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H19N5O — CID 46268310

IUPAC2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccccc1NCc1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C16H19N5O/c1-4-12-7-5-6-8-13(12)17-9-14-19-16-18-11(3)10(2)15(22)21(16)20-14/h5-8,17H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyBDCJDHFVXWIEBQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.21
Rot. Bonds4

About 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46268310) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46268310
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccccc1NCc1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C16H19N5O/c1-4-12-7-5-6-8-13(12)17-9-14-19-16-18-11(3)10(2)15(22)21(16)20-14/h5-8,17H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyBDCJDHFVXWIEBQ-UHFFFAOYSA-N
XLogP2.21
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46268310) is 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccccc1NCc1nc2nc(C)c(C)c(=O)n2[nH]1.
What is the InChIKey of 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BDCJDHFVXWIEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-4-12-7-5-6-8-13(12)17-9-14-19-16-18-11(3)10(2)15(22)21(16)20-14/h5-8,17H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 297.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylanilino)methyl]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46268310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).