propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H27BrN4O4 — CID 135825612

About propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825612) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135825612
• Molecular Formula: C25H27BrN4O4
• Molecular Weight: 527.42 g/mol
• Exact Mass: 526.12
• IUPAC Name: propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H27BrN4O4/c1-5-32-21-12-18(8-11-20(21)33-13-17-6-9-19(26)10-7-17)23-22(24(31)34-15(2)3)16(4)29-25-27-14-28-30(23)25/h6-12,14-15,23H,5,13H2,1-4H3,(H,27,28,29)
• InChIKey: ZQNMAPJTMLHACE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825612) is propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZQNMAPJTMLHACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c1-5-32-21-12-18(8-11-20(21)33-13-17-6-9-19(26)10-7-17)23-22(24(31)34-15(2)3)16(4)29-25-27-14-28-30(23)25/h6-12,14-15,23H,5,13H2,1-4H3,(H,27,28,29).

What are the key properties of propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 527.42 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).