1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C21H22N4O3 — CID 6501279

IUPAC1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3OC)n3ncnc3N2C(C)=O)cc1
InChIInChI=1S/C21H22N4O3/c1-14(26)24-18(15-8-10-16(27-2)11-9-15)12-19(25-21(24)22-13-23-25)17-6-4-5-7-20(17)28-3/h4-11,13,18-19H,12H2,1-3H3
InChIKeyRHNIZIBURKYWQM-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.38
Rot. Bonds4

About 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 6501279) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID6501279
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3OC)n3ncnc3N2C(C)=O)cc1
InChIInChI=1S/C21H22N4O3/c1-14(26)24-18(15-8-10-16(27-2)11-9-15)12-19(25-21(24)22-13-23-25)17-6-4-5-7-20(17)28-3/h4-11,13,18-19H,12H2,1-3H3
InChIKeyRHNIZIBURKYWQM-UHFFFAOYSA-N
XLogP3.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 6501279) is 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is COc1ccc(C2CC(c3ccccc3OC)n3ncnc3N2C(C)=O)cc1.
What is the InChIKey of 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is RHNIZIBURKYWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(26)24-18(15-8-10-16(27-2)11-9-15)12-19(25-21(24)22-13-23-25)17-6-4-5-7-20(17)28-3/h4-11,13,18-19H,12H2,1-3H3.
What are the key properties of 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 378.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 6501279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).