7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C16H19N5O — CID 53014985

IUPAC7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCCn1nc2nc(Nc3cc(C)cc(C)c3)cc(C)n2c1=O
InChIInChI=1S/C16H19N5O/c1-5-20-16(22)21-12(4)9-14(18-15(21)19-20)17-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18,19)
InChIKeyYHXCFAPLCJYOIH-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.58
Rot. Bonds3

About 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53014985) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53014985
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCCn1nc2nc(Nc3cc(C)cc(C)c3)cc(C)n2c1=O
InChIInChI=1S/C16H19N5O/c1-5-20-16(22)21-12(4)9-14(18-15(21)19-20)17-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18,19)
InChIKeyYHXCFAPLCJYOIH-UHFFFAOYSA-N
XLogP2.58
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53014985) is 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is CCn1nc2nc(Nc3cc(C)cc(C)c3)cc(C)n2c1=O.
What is the InChIKey of 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is YHXCFAPLCJYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-5-20-16(22)21-12(4)9-14(18-15(21)19-20)17-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18,19).
What are the key properties of 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 297.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53014985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).