methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C19H20N6O2 — CID 50981247

About methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50981247) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• PubChem CID: 50981247
• Molecular Formula: C19H20N6O2
• Molecular Weight: 364.41 g/mol
• Exact Mass: 364.16
• IUPAC Name: methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• SMILES: COC(=O)c1cc2n(n1)CCCN(Cc1cnc(-c3ccccn3)nc1)C2
• InChI: InChI=1S/C19H20N6O2/c1-27-19(26)17-9-15-13-24(7-4-8-25(15)23-17)12-14-10-21-18(22-11-14)16-5-2-3-6-20-16/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3
• InChIKey: ILUVXGVIEFSFOP-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 86.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.41
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?

The IUPAC name of methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50981247) is methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

What is the SMILES notation for methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?

The canonical SMILES for methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(Cc1cnc(-c3ccccn3)nc1)C2.

What is the InChIKey of methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?

The InChIKey is ILUVXGVIEFSFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-27-19(26)17-9-15-13-24(7-4-8-25(15)23-17)12-14-10-21-18(22-11-14)16-5-2-3-6-20-16/h2-3,5-6,9-11H,4,7-8,12-13H2,1H3.

What are the key properties of methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?

methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50981247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).