2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one

C16H12Cl2FN3O — CID 90235762

IUPAC2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2FN3O/c1-8(20)15-21-13-4-2-3-12(19)14(13)16(23)22(15)11-6-9(17)5-10(18)7-11/h2-8H,20H2,1H3/t8-/m0/s1
InChIKeyDMQCJXFUXPEJKK-QMMMGPOBSA-N
MW352.20 g/mol
LogP3.85
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one (PubChem CID 90235762) has the molecular formula C16H12Cl2FN3O and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
PubChem CID90235762
Molecular FormulaC16H12Cl2FN3O
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
SMILESC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2FN3O/c1-8(20)15-21-13-4-2-3-12(19)14(13)16(23)22(15)11-6-9(17)5-10(18)7-11/h2-8H,20H2,1H3/t8-/m0/s1
InChIKeyDMQCJXFUXPEJKK-QMMMGPOBSA-N
XLogP3.85
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-aminoethyl)-3-[3-(difluoromethyl)phenyl]-5-fluoroquinazolin-4-one
CID 90235829
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(1S)-1-aminoethyl]-5-chloro-3-[3-(difluoromethyl)phenyl]quinazolin-4-one
CID 90234520
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
CID 90235732
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-5-methylsulfonylquinazolin-4-one
CID 90235143
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
2-[amino(hydroxy)methyl]-5-fluoro-3-phenylquinazolin-4-one
CID 144894826
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-[(1S)-1-aminoethyl]-5-(difluoromethyl)-3-phenylquinazolin-4-one
CID 90232930
2-(1-aminopropyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-5-fluoroquinazolin-4-one
CID 90235239
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
CID 118677599

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one (CID 90235762) is 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one is C[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one?
The InChIKey is DMQCJXFUXPEJKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O/c1-8(20)15-21-13-4-2-3-12(19)14(13)16(23)22(15)11-6-9(17)5-10(18)7-11/h2-8H,20H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one has a molecular weight of 352.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one is sourced from PubChem (CID 90235762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).