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

C17H29FN6O3 — CID 154917191

IUPAC1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid
SMILESCN(C)CCN1C(=O)CCC1CCNc1ncc(F)c(N(C)C)n1.O=CO
InChIInChI=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)
InChIKeySDRLMBXNRZFXTL-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.74
Rot. Bonds8

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 Name1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid
PubChem CID154917191
Molecular FormulaC17H29FN6O3
Molecular Weight384.46 g/mol
Exact Mass384.23
IUPAC Name1-[2-(dimethylamino)ethyl]-5-[2-[[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;formic acid
SMILESCN(C)CCN1C(=O)CCC1CCNc1ncc(F)c(N(C)C)n1.O=CO
InChIInChI=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)
InChIKeySDRLMBXNRZFXTL-UHFFFAOYSA-N
XLogP0.74
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).