5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C21H22N4O4 — CID 3538133

IUPAC5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)n3ncnc3N2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-15-7-5-13(6-8-15)16-11-17(25-21(24-16)22-12-23-25)14-9-18(27-2)20(29-4)19(10-14)28-3/h5-12,17H,1-4H3,(H,22,23,24)
InChIKeyJHGXNMUULUHVKO-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.37
Rot. Bonds6

About 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3538133) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3538133
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)n3ncnc3N2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-15-7-5-13(6-8-15)16-11-17(25-21(24-16)22-12-23-25)14-9-18(27-2)20(29-4)19(10-14)28-3/h5-12,17H,1-4H3,(H,22,23,24)
InChIKeyJHGXNMUULUHVKO-UHFFFAOYSA-N
XLogP3.37
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3538133) is 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(C2=CC(c3cc(OC)c(OC)c(OC)c3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JHGXNMUULUHVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-15-7-5-13(6-8-15)16-11-17(25-21(24-16)22-12-23-25)14-9-18(27-2)20(29-4)19(10-14)28-3/h5-12,17H,1-4H3,(H,22,23,24).
What are the key properties of 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 394.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3538133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).