methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C23H22ClN5O3 — CID 136761908

About methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 136761908) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 136761908
• Molecular Formula: C23H22ClN5O3
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.14
• IUPAC Name: methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: COC(=O)c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
• InChI: InChI=1S/C23H22ClN5O3/c1-12-5-10-17(13(2)11-12)26-21(30)18-14(3)25-23-27-20(22(31)32-4)28-29(23)19(18)15-6-8-16(24)9-7-15/h5-11,19H,1-4H3,(H,26,30)(H,25,27,28)/t19-/m0/s1
• InChIKey: NZRJPDJQQFOVAR-IBGZPJMESA-N
• XLogP: 4.26
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 136761908) is methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.

What is the InChIKey of methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is NZRJPDJQQFOVAR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-12-5-10-17(13(2)11-12)26-21(30)18-14(3)25-23-27-20(22(31)32-4)28-29(23)19(18)15-6-8-16(24)9-7-15/h5-11,19H,1-4H3,(H,26,30)(H,25,27,28)/t19-/m0/s1.

What are the key properties of methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 451.91 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-(4-chlorophenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 136761908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).