ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H27ClN4O4 — CID 4284560

About ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4284560) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 4284560
• Molecular Formula: C29H27ClN4O4
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.17
• IUPAC Name: ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1
• InChI: InChI=1S/C29H27ClN4O4/c1-3-36-24-16-21(12-15-23(24)38-17-19-10-13-22(30)14-11-19)27-25(28(35)37-4-2)26(20-8-6-5-7-9-20)33-29-31-18-32-34(27)29/h5-16,18,27H,3-4,17H2,1-2H3,(H,31,32,33)
• InChIKey: SAQQPWREVBVVLW-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4284560) is ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.

What is the InChIKey of ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SAQQPWREVBVVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-3-36-24-16-21(12-15-23(24)38-17-19-10-13-22(30)14-11-19)27-25(28(35)37-4-2)26(20-8-6-5-7-9-20)33-29-31-18-32-34(27)29/h5-16,18,27H,3-4,17H2,1-2H3,(H,31,32,33).

What are the key properties of ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 531.01 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4284560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).