4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid

C20H19F2N3O3 — CID 118677599

IUPAC4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
SMILESCC(N)c1nc2cccc(CCCC(=O)O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H19F2N3O3/c1-11(23)19-24-16-6-2-4-12(5-3-7-17(26)27)18(16)20(28)25(19)15-9-13(21)8-14(22)10-15/h2,4,6,8-11H,3,5,7,23H2,1H3,(H,26,27)
InChIKeyYXWUMCXFQUMJLR-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.09
Rot. Bonds6

About 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid

4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid (PubChem CID 118677599) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
PubChem CID118677599
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
SMILESCC(N)c1nc2cccc(CCCC(=O)O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H19F2N3O3/c1-11(23)19-24-16-6-2-4-12(5-3-7-17(26)27)18(16)20(28)25(19)15-9-13(21)8-14(22)10-15/h2,4,6,8-11H,3,5,7,23H2,1H3,(H,26,27)
InChIKeyYXWUMCXFQUMJLR-UHFFFAOYSA-N
XLogP3.09
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118677855
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-(1-aminopropyl)-3-(3,5-difluorophenyl)-5-methylquinazolin-4-one
CID 90232497
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-(1-aminopropyl)-5-(difluoromethyl)-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90233159
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid?
The IUPAC name of 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid (CID 118677599) is 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid?
The canonical SMILES for 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid is CC(N)c1nc2cccc(CCCC(=O)O)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid?
The InChIKey is YXWUMCXFQUMJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-11(23)19-24-16-6-2-4-12(5-3-7-17(26)27)18(16)20(28)25(19)15-9-13(21)8-14(22)10-15/h2,4,6,8-11H,3,5,7,23H2,1H3,(H,26,27).
What are the key properties of 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid?
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid has a molecular weight of 387.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid is sourced from PubChem (CID 118677599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).