6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H28N4 — CID 124823953

About 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 124823953) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 124823953
• Molecular Formula: C21H28N4
• Molecular Weight: 336.48 g/mol
• Exact Mass: 336.23
• IUPAC Name: 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: C[C@H](CCN1CCc2nc([C@H]3CCCN3)ncc2C1)c1ccccc1
• InChI: InChI=1S/C21H28N4/c1-16(17-6-3-2-4-7-17)9-12-25-13-10-19-18(15-25)14-23-21(24-19)20-8-5-11-22-20/h2-4,6-7,14,16,20,22H,5,8-13,15H2,1H3/t16-,20-/m1/s1
• InChIKey: MHPFOXIEDHMHNR-OXQOHEQNSA-N
• XLogP: 3.45
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 124823953) is 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@H](CCN1CCc2nc([C@H]3CCCN3)ncc2C1)c1ccccc1.

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

The InChIKey is MHPFOXIEDHMHNR-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H28N4/c1-16(17-6-3-2-4-7-17)9-12-25-13-10-19-18(15-25)14-23-21(24-19)20-8-5-11-22-20/h2-4,6-7,14,16,20,22H,5,8-13,15H2,1H3/t16-,20-/m1/s1.

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

6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 336.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-phenylbutyl]-2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 124823953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).