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

C28H26ClN5O4 — CID 136800117

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

(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136800117) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136800117
• Molecular Formula: C28H26ClN5O4
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.17
• IUPAC Name: (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H26ClN5O4/c1-17-24(27(35)33-21-8-4-5-9-22(21)36-2)25(34-28(32-17)30-16-31-34)20-7-6-10-23(37-3)26(20)38-15-18-11-13-19(29)14-12-18/h4-14,16,25H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t25-/m0/s1
• InChIKey: BMQQEXOJLQLHLT-VWLOTQADSA-N
• XLogP: 5.46
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136800117) is (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(OC)c1OCc1ccc(Cl)cc1.

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

The InChIKey is BMQQEXOJLQLHLT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c1-17-24(27(35)33-21-8-4-5-9-22(21)36-2)25(34-28(32-17)30-16-31-34)20-7-6-10-23(37-3)26(20)38-15-18-11-13-19(29)14-12-18/h4-14,16,25H,15H2,1-3H3,(H,33,35)(H,30,31,32)/t25-/m0/s1.

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

(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 532.00 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136800117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).