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

C28H25Cl2N5O3 — CID 135643618

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

7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135643618) has the molecular formula C28H25Cl2N5O3 and a molecular weight of 550.45 g/mol. Its IUPAC name is 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135643618
• Molecular Formula: C28H25Cl2N5O3
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H25Cl2N5O3/c1-16-6-4-5-7-22(16)34-27(36)25-17(2)33-28-31-15-32-35(28)26(25)19-9-11-23(24(13-19)37-3)38-14-18-8-10-20(29)21(30)12-18/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33)
• InChIKey: JJFKCRJPMXMUSA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135643618) is 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is JJFKCRJPMXMUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O3/c1-16-6-4-5-7-22(16)34-27(36)25-17(2)33-28-31-15-32-35(28)26(25)19-9-11-23(24(13-19)37-3)38-14-18-8-10-20(29)21(30)12-18/h4-13,15,26H,14H2,1-3H3,(H,34,36)(H,31,32,33).

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

7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 550.45 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135643618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).