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

C21H18N5O4- — CID 135608553

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

4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135608553) has the molecular formula C21H18N5O4- and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

• Compound Name: 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• PubChem CID: 135608553
• Molecular Formula: C21H18N5O4-
• Molecular Weight: 404.41 g/mol
• Exact Mass: 404.14
• IUPAC Name: 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(=O)[O-])cc1
• InChI: InChI=1S/C21H19N5O4/c1-12-17(19(27)25-15-5-3-4-6-16(15)30-2)18(26-21(24-12)22-11-23-26)13-7-9-14(10-8-13)20(28)29/h3-11,18H,1-2H3,(H,25,27)(H,28,29)(H,22,23,24)/p-1/t18-/m0/s1
• InChIKey: DIVWKGSOCQDOPU-SFHVURJKSA-M
• XLogP: 1.58
• TPSA: 121.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.41
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135608553) is 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

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

The canonical SMILES for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(=O)[O-])cc1.

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

The InChIKey is DIVWKGSOCQDOPU-SFHVURJKSA-M. The full InChI is InChI=1S/C21H19N5O4/c1-12-17(19(27)25-15-5-3-4-6-16(15)30-2)18(26-21(24-12)22-11-23-26)13-7-9-14(10-8-13)20(28)29/h3-11,18H,1-2H3,(H,25,27)(H,28,29)(H,22,23,24)/p-1/t18-/m0/s1.

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

4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 404.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135608553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).