1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C16H18N4O3 — CID 2917796

IUPAC1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C16H18N4O3/c1-9-14(10(2)21)15(20-16(19-9)17-8-18-20)11-5-6-12(22-3)13(7-11)23-4/h5-8,15H,1-4H3,(H,17,18,19)
InChIKeyLRJYNNMGVQTTRS-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.17
Rot. Bonds4

About 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 2917796) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID2917796
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCOc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C16H18N4O3/c1-9-14(10(2)21)15(20-16(19-9)17-8-18-20)11-5-6-12(22-3)13(7-11)23-4/h5-8,15H,1-4H3,(H,17,18,19)
InChIKeyLRJYNNMGVQTTRS-UHFFFAOYSA-N
XLogP2.17
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 2917796) is 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1ccc(C2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC.
What is the InChIKey of 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is LRJYNNMGVQTTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-14(10(2)21)15(20-16(19-9)17-8-18-20)11-5-6-12(22-3)13(7-11)23-4/h5-8,15H,1-4H3,(H,17,18,19).
What are the key properties of 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 2917796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).