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

C21H29N5O4 — CID 92595666

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

5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione (PubChem CID 92595666) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione
• PubChem CID: 92595666
• Molecular Formula: C21H29N5O4
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.22
• IUPAC Name: 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione
• SMILES: Cc1c([C@H]2CCCN(C(=O)[C@H](C)N3C(=O)NC(C)(C)C3=O)C2)n2c(nc1=O)CCC2
• InChI: InChI=1S/C21H29N5O4/c1-12-16(25-10-6-8-15(25)22-17(12)27)14-7-5-9-24(11-14)18(28)13(2)26-19(29)21(3,4)23-20(26)30/h13-14H,5-11H2,1-4H3,(H,23,30)/t13-,14-/m0/s1
• InChIKey: HUFJSZPSPSSBRU-KBPBESRZSA-N
• XLogP: 0.92
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• 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 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione?

The IUPAC name of 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione (CID 92595666) is 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione is Cc1c([C@H]2CCCN(C(=O)[C@H](C)N3C(=O)NC(C)(C)C3=O)C2)n2c(nc1=O)CCC2.

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

The InChIKey is HUFJSZPSPSSBRU-KBPBESRZSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-12-16(25-10-6-8-15(25)22-17(12)27)14-7-5-9-24(11-14)18(28)13(2)26-19(29)21(3,4)23-20(26)30/h13-14H,5-11H2,1-4H3,(H,23,30)/t13-,14-/m0/s1.

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

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

Where does this data come from?

All data for 5,5-dimethyl-3-[(2S)-1-[(3S)-3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 92595666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).