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

C29H27Cl2N5O3 — CID 137158589

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

(7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137158589) has the molecular formula C29H27Cl2N5O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 137158589
• Molecular Formula: C29H27Cl2N5O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.15
• IUPAC Name: (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H27Cl2N5O3/c1-4-38-25-14-19(12-13-24(25)39-15-20-21(30)9-7-10-22(20)31)27-26(18(3)34-29-32-16-33-36(27)29)28(37)35-23-11-6-5-8-17(23)2/h5-14,16,27H,4,15H2,1-3H3,(H,35,37)(H,32,33,34)/t27-/m1/s1
• InChIKey: AECHECOIEXBFEQ-HHHXNRCGSA-N
• XLogP: 6.80
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137158589) is (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1c(Cl)cccc1Cl.

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

The InChIKey is AECHECOIEXBFEQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3/c1-4-38-25-14-19(12-13-24(25)39-15-20-21(30)9-7-10-22(20)31)27-26(18(3)34-29-32-16-33-36(27)29)28(37)35-23-11-6-5-8-17(23)2/h5-14,16,27H,4,15H2,1-3H3,(H,35,37)(H,32,33,34)/t27-/m1/s1.

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

(7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 564.47 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137158589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).