3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one

C18H14BrFN4O — CID 86941103

IUPAC3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESO=C1C(Nc2ncnc3ccc(Br)cc23)CCN1c1ccccc1F
InChIInChI=1S/C18H14BrFN4O/c19-11-5-6-14-12(9-11)17(22-10-21-14)23-15-7-8-24(18(15)25)16-4-2-1-3-13(16)20/h1-6,9-10,15H,7-8H2,(H,21,22,23)
InChIKeyUHVWFQSAOALBLN-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.75
Rot. Bonds3

About 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one

3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 86941103) has the molecular formula C18H14BrFN4O and a molecular weight of 401.24 g/mol. Its IUPAC name is 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID86941103
Molecular FormulaC18H14BrFN4O
Molecular Weight401.24 g/mol
Exact Mass400.03
IUPAC Name3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESO=C1C(Nc2ncnc3ccc(Br)cc23)CCN1c1ccccc1F
InChIInChI=1S/C18H14BrFN4O/c19-11-5-6-14-12(9-11)17(22-10-21-14)23-15-7-8-24(18(15)25)16-4-2-1-3-13(16)20/h1-6,9-10,15H,7-8H2,(H,21,22,23)
InChIKeyUHVWFQSAOALBLN-UHFFFAOYSA-N
XLogP3.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 86941103) is 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one is O=C1C(Nc2ncnc3ccc(Br)cc23)CCN1c1ccccc1F.
What is the InChIKey of 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is UHVWFQSAOALBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O/c19-11-5-6-14-12(9-11)17(22-10-21-14)23-15-7-8-24(18(15)25)16-4-2-1-3-13(16)20/h1-6,9-10,15H,7-8H2,(H,21,22,23).
What are the key properties of 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 401.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromoquinazolin-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 86941103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).