(5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione

C21H29N5O4 — CID 92586922

About (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione

(5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione (PubChem CID 92586922) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
• PubChem CID: 92586922
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione
• SMILES: CCCN1C(=O)N[C@@H](CC(=O)N2CCC[C@@H](c3c(C)c(=O)nc4n3CCC4)C2)C1=O
• InChI: InChI=1S/C21H29N5O4/c1-3-8-26-20(29)15(22-21(26)30)11-17(27)24-9-4-6-14(12-24)18-13(2)19(28)23-16-7-5-10-25(16)18/h14-15H,3-12H2,1-2H3,(H,22,30)/t14-,15+/m1/s1
• InChIKey: AINCECNIRGXFEL-CABCVRRESA-N
• XLogP: 0.92
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione (CID 92586922) is (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione is CCCN1C(=O)N[C@@H](CC(=O)N2CCC[C@@H](c3c(C)c(=O)nc4n3CCC4)C2)C1=O.

What is the InChIKey of (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione?

The InChIKey is AINCECNIRGXFEL-CABCVRRESA-N. The full InChI is InChI=1S/C21H29N5O4/c1-3-8-26-20(29)15(22-21(26)30)11-17(27)24-9-4-6-14(12-24)18-13(2)19(28)23-16-7-5-10-25(16)18/h14-15H,3-12H2,1-2H3,(H,22,30)/t14-,15+/m1/s1.

What are the key properties of (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione?

(5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione has a molecular weight of 415.49 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-[(3R)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-3-propylimidazolidine-2,4-dione is sourced from PubChem (CID 92586922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).