(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H28ClN5O4 — CID 136800095

About (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136800095) has the molecular formula C29H28ClN5O4 and a molecular weight of 546.03 g/mol. Its IUPAC name is (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136800095
• Molecular Formula: C29H28ClN5O4
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.18
• IUPAC Name: (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C29H28ClN5O4/c1-4-38-25-15-19(13-14-24(25)39-16-20-9-5-6-10-21(20)30)27-26(18(2)33-29-31-17-32-35(27)29)28(36)34-22-11-7-8-12-23(22)37-3/h5-15,17,27H,4,16H2,1-3H3,(H,34,36)(H,31,32,33)/t27-/m1/s1
• InChIKey: JALZXZYNDLETSQ-HHHXNRCGSA-N
• XLogP: 5.85
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136800095) is (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1Cl.

What is the InChIKey of (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JALZXZYNDLETSQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28ClN5O4/c1-4-38-25-15-19(13-14-24(25)39-16-20-9-5-6-10-21(20)30)27-26(18(2)33-29-31-17-32-35(27)29)28(36)34-22-11-7-8-12-23(22)37-3/h5-15,17,27H,4,16H2,1-3H3,(H,34,36)(H,31,32,33)/t27-/m1/s1.

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

(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 546.03 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136800095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).