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

C29H27Cl2N5O3 — CID 136668466

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

(7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136668466) has the molecular formula C29H27Cl2N5O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136668466
• Molecular Formula: C29H27Cl2N5O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.15
• IUPAC Name: (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H27Cl2N5O3/c1-16-5-9-23(17(2)11-16)35-28(37)26-18(3)34-29-32-15-33-36(29)27(26)20-7-10-24(25(13-20)38-4)39-14-19-6-8-21(30)22(31)12-19/h5-13,15,27H,14H2,1-4H3,(H,35,37)(H,32,33,34)/t27-/m1/s1
• InChIKey: RFGBVINFXXMGSE-HHHXNRCGSA-N
• XLogP: 6.72
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136668466) is (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1.

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

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

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

(7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 564.47 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136668466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).