2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

C16H12ClF2N3O — CID 90235637

IUPAC2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESC[C@H](N)c1nc2c(Cl)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H12ClF2N3O/c1-8(20)15-21-14-12(3-2-4-13(14)17)16(23)22(15)11-6-9(18)5-10(19)7-11/h2-8H,20H2,1H3/t8-/m0/s1
InChIKeyWTCNVNYBPFXXSK-QMMMGPOBSA-N
MW335.74 g/mol
LogP3.34
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90235637) has the molecular formula C16H12ClF2N3O and a molecular weight of 335.74 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
PubChem CID90235637
Molecular FormulaC16H12ClF2N3O
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESC[C@H](N)c1nc2c(Cl)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C16H12ClF2N3O/c1-8(20)15-21-14-12(3-2-4-13(14)17)16(23)22(15)11-6-9(18)5-10(19)7-11/h2-8H,20H2,1H3/t8-/m0/s1
InChIKeyWTCNVNYBPFXXSK-QMMMGPOBSA-N
XLogP3.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-iodoquinazolin-4-one
CID 90235932
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
2-[(1S)-1-aminoethyl]-8-fluoro-3-phenylquinazolin-4-one
CID 90233110
2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one
CID 90235858
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-(1-aminoethyl)-8-chloro-6-fluoro-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 118575795
2-(1-aminoethyl)-3-(3,5-difluorophenyl)-5-(trifluoromethyl)quinazolin-4-one
CID 90233051
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 90235635
N'-[[1-[3-(3,5-difluorophenyl)-8-ethyl-4-oxoquinazolin-2-yl]ethylamino]methyl]methanimidamide
CID 123957042
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-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90235637) is 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is C[C@H](N)c1nc2c(Cl)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The InChIKey is WTCNVNYBPFXXSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12ClF2N3O/c1-8(20)15-21-14-12(3-2-4-13(14)17)16(23)22(15)11-6-9(18)5-10(19)7-11/h2-8H,20H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
2-[(1S)-1-aminoethyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 335.74 g/mol, XLogP of 3.34, 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]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90235637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).