methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C22H21N5O4 — CID 137151709

About methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 137151709) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• PubChem CID: 137151709
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3ncnn32)cc1
• InChI: InChI=1S/C22H21N5O4/c1-13-18(20(28)26-16-8-10-17(30-2)11-9-16)19(27-22(25-13)23-12-24-27)14-4-6-15(7-5-14)21(29)31-3/h4-12,19H,1-3H3,(H,26,28)(H,23,24,25)/t19-/m0/s1
• InChIKey: MLSVVXPSHDZEIL-IBGZPJMESA-N
• XLogP: 3.00
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The IUPAC name of methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 137151709) is methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

What is the SMILES notation for methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The canonical SMILES for methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3)=C(C)Nc3ncnn32)cc1.

What is the InChIKey of methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

The InChIKey is MLSVVXPSHDZEIL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13-18(20(28)26-16-8-10-17(30-2)11-9-16)19(27-22(25-13)23-12-24-27)14-4-6-15(7-5-14)21(29)31-3/h4-12,19H,1-3H3,(H,26,28)(H,23,24,25)/t19-/m0/s1.

What are the key properties of methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?

methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 419.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 137151709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).