1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid

C17H29FN6O3 — CID 154917191

About 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid

1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid (PubChem CID 154917191) has the molecular formula C17H29FN6O3 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid
• PubChem CID: 154917191
• Molecular Formula: C17H29FN6O3
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.23
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid
• SMILES: CN(C)CCN1C(=O)CCC1CCNc1ncc(F)c(N(C)C)n1.O=CO
• InChI: InChI=1S/C16H27FN6O.CH2O2/c1-21(2)9-10-23-12(5-6-14(23)24)7-8-18-16-19-11-13(17)15(20-16)22(3)4;2-1-3/h11-12H,5-10H2,1-4H3,(H,18,19,20);1H,(H,2,3)
• InChIKey: SDRLMBXNRZFXTL-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid (CID 154917191) is 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid is CN(C)CCN1C(=O)CCC1CCNc1ncc(F)c(N(C)C)n1.O=CO.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid?

The InChIKey is SDRLMBXNRZFXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN6O.CH2O2/c1-21(2)9-10-23-12(5-6-14(23)24)7-8-18-16-19-11-13(17)15(20-16)22(3)4;2-1-3/h11-12H,5-10H2,1-4H3,(H,18,19,20);1H,(H,2,3).

What are the key properties of 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid?

1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid has a molecular weight of 384.46 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid is sourced from PubChem (CID 154917191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).