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

C26H29ClN4O4 — CID 137140801

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

ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137140801) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 137140801
• Molecular Formula: C26H29ClN4O4
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.19
• IUPAC Name: ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)n2ncnc2N1
• InChI: InChI=1S/C26H29ClN4O4/c1-4-7-20-23(25(32)34-6-3)24(31-26(30-20)28-16-29-31)18-10-13-21(22(14-18)33-5-2)35-15-17-8-11-19(27)12-9-17/h8-14,16,24H,4-7,15H2,1-3H3,(H,28,29,30)/t24-/m1/s1
• InChIKey: LPLKFLTXSWJGEO-XMMPIXPASA-N
• XLogP: 5.54
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137140801) is ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)n2ncnc2N1.

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

The InChIKey is LPLKFLTXSWJGEO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-4-7-20-23(25(32)34-6-3)24(31-26(30-20)28-16-29-31)18-10-13-21(22(14-18)33-5-2)35-15-17-8-11-19(27)12-9-17/h8-14,16,24H,4-7,15H2,1-3H3,(H,28,29,30)/t24-/m1/s1.

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

ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 497.00 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137140801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).