7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H27N5O3 — CID 4688982

IUPAC7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC
InChIInChI=1S/C28H27N5O3/c1-4-36-22-16-15-20(17-23(22)35-3)25-24(27(34)30-21-13-9-6-10-14-21)18(2)29-28-31-26(32-33(25)28)19-11-7-5-8-12-19/h5-17,25H,4H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyKEHRETNXCOJDQE-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.28
Rot. Bonds7

About 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4688982) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4688982
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC
InChIInChI=1S/C28H27N5O3/c1-4-36-22-16-15-20(17-23(22)35-3)25-24(27(34)30-21-13-9-6-10-14-21)18(2)29-28-31-26(32-33(25)28)19-11-7-5-8-12-19/h5-17,25H,4H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyKEHRETNXCOJDQE-UHFFFAOYSA-N
XLogP5.28
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4688982) is 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC.
What is the InChIKey of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KEHRETNXCOJDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-4-36-22-16-15-20(17-23(22)35-3)25-24(27(34)30-21-13-9-6-10-14-21)18(2)29-28-31-26(32-33(25)28)19-11-7-5-8-12-19/h5-17,25H,4H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4688982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).