6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

C24H33N5O3 — CID 134451231

About 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 134451231) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 134451231
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CC[C@H](N)C3)cc2=O)CC1)c1ccccc1
• InChI: InChI=1S/C24H33N5O3/c1-18(19-5-3-2-4-6-19)13-22(30)27-11-8-24(32,9-12-27)16-29-17-26-21(14-23(29)31)28-10-7-20(25)15-28/h2-6,14,17-18,20,32H,7-13,15-16,25H2,1H3/t18-,20+/m1/s1
• InChIKey: OXVBPJVSTGCVPL-QUCCMNQESA-N
• XLogP: 1.33
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 134451231) is 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N3CC[C@H](N)C3)cc2=O)CC1)c1ccccc1.

What is the InChIKey of 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is OXVBPJVSTGCVPL-QUCCMNQESA-N. The full InChI is InChI=1S/C24H33N5O3/c1-18(19-5-3-2-4-6-19)13-22(30)27-11-8-24(32,9-12-27)16-29-17-26-21(14-23(29)31)28-10-7-20(25)15-28/h2-6,14,17-18,20,32H,7-13,15-16,25H2,1H3/t18-,20+/m1/s1.

What are the key properties of 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 439.56 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopyrrolidin-1-yl]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).