ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H30N4O3 — CID 135825731

About ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825731) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135825731
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C26H30N4O3/c1-6-32-24(31)22-17(2)29-25-27-16-28-30(25)23(22)19-9-13-21(14-10-19)33-15-18-7-11-20(12-8-18)26(3,4)5/h7-14,16,23H,6,15H2,1-5H3,(H,27,28,29)
• InChIKey: BRQOAPHMGWBTPB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135825731) is ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is BRQOAPHMGWBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-6-32-24(31)22-17(2)29-25-27-16-28-30(25)23(22)19-9-13-21(14-10-19)33-15-18-7-11-20(12-8-18)26(3,4)5/h7-14,16,23H,6,15H2,1-5H3,(H,27,28,29).

What are the key properties of ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).