(7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H25Cl2N5O4 — CID 136815559

About (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136815559) has the molecular formula C28H25Cl2N5O4 and a molecular weight of 566.45 g/mol. Its IUPAC name is (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136815559
• Molecular Formula: C28H25Cl2N5O4
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.13
• IUPAC Name: (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OCc3c(Cl)cccc3Cl)cc2)c(OC)c1
• InChI: InChI=1S/C28H25Cl2N5O4/c1-16-25(27(36)34-23-12-11-19(37-2)13-24(23)38-3)26(35-28(33-16)31-15-32-35)17-7-9-18(10-8-17)39-14-20-21(29)5-4-6-22(20)30/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33)/t26-/m0/s1
• InChIKey: AGMAUSSKRHEVHS-SANMLTNESA-N
• XLogP: 6.11
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136815559) is (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(OCc3c(Cl)cccc3Cl)cc2)c(OC)c1.

What is the InChIKey of (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is AGMAUSSKRHEVHS-SANMLTNESA-N. The full InChI is InChI=1S/C28H25Cl2N5O4/c1-16-25(27(36)34-23-12-11-19(37-2)13-24(23)38-3)26(35-28(33-16)31-15-32-35)17-7-9-18(10-8-17)39-14-20-21(29)5-4-6-22(20)30/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33)/t26-/m0/s1.

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

(7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 566.45 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136815559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).