1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone

C21H24N4O3 — CID 92549702

About 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone (PubChem CID 92549702) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone
• PubChem CID: 92549702
• Molecular Formula: C21H24N4O3
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.18
• IUPAC Name: 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone
• SMILES: CC(=O)N1CCc2nc([C@H]3CCCN3C(=O)COc3ccccc3)ncc2C1
• InChI: InChI=1S/C21H24N4O3/c1-15(26)24-11-9-18-16(13-24)12-22-21(23-18)19-8-5-10-25(19)20(27)14-28-17-6-3-2-4-7-17/h2-4,6-7,12,19H,5,8-11,13-14H2,1H3/t19-/m1/s1
• InChIKey: ZFYAXYCZIKEFCT-LJQANCHMSA-N
• XLogP: 2.12
• TPSA: 75.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone?

The IUPAC name of 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone (CID 92549702) is 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone.

What is the SMILES notation for 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone?

The canonical SMILES for 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone is CC(=O)N1CCc2nc([C@H]3CCCN3C(=O)COc3ccccc3)ncc2C1.

What is the InChIKey of 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone?

The InChIKey is ZFYAXYCZIKEFCT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15(26)24-11-9-18-16(13-24)12-22-21(23-18)19-8-5-10-25(19)20(27)14-28-17-6-3-2-4-7-17/h2-4,6-7,12,19H,5,8-11,13-14H2,1H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone?

1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone has a molecular weight of 380.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 92549702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).