2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile

C17H12F2N4O — CID 90235732

IUPAC2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
SMILESC[C@H](N)c1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F2N4O/c1-9(21)16-22-14-4-2-3-10(8-20)15(14)17(24)23(16)13-6-11(18)5-12(19)7-13/h2-7,9H,21H2,1H3/t9-/m0/s1
InChIKeyUQJHUOROTIMPJK-VIFPVBQESA-N
MW326.31 g/mol
LogP2.56
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile (PubChem CID 90235732) has the molecular formula C17H12F2N4O and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
PubChem CID90235732
Molecular FormulaC17H12F2N4O
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile
SMILESC[C@H](N)c1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F2N4O/c1-9(21)16-22-14-4-2-3-10(8-20)15(14)17(24)23(16)13-6-11(18)5-12(19)7-13/h2-7,9H,21H2,1H3/t9-/m0/s1
InChIKeyUQJHUOROTIMPJK-VIFPVBQESA-N
XLogP2.56
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(S)-amino(cyclopropyl)methyl]-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 118677698
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
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
CID 118677599
2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237660
2-(1-aminoethyl)-5-bromo-3-(3-fluorophenyl)quinazolin-4-one
CID 90235944
tert-butyl N-[1-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235309
2-[(1S)-1-aminoethyl]-3-(3,5-dichlorophenyl)-5-fluoroquinazolin-4-one
CID 90235762
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
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-cyano-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90233173

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile (CID 90235732) is 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile is C[C@H](N)c1nc2cccc(C#N)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile?
The InChIKey is UQJHUOROTIMPJK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12F2N4O/c1-9(21)16-22-14-4-2-3-10(8-20)15(14)17(24)23(16)13-6-11(18)5-12(19)7-13/h2-7,9H,21H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile?
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile has a molecular weight of 326.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-5-carbonitrile is sourced from PubChem (CID 90235732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).