6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile

C17H11F3N4O2 — CID 176812814

IUPAC6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1c(N)cc(F)c(F)c1Oc1ccc2ncn(CCF)c(=O)c2c1
InChIInChI=1S/C17H11F3N4O2/c18-3-4-24-8-23-14-2-1-9(5-10(14)17(24)25)26-16-11(7-21)13(22)6-12(19)15(16)20/h1-2,5-6,8H,3-4,22H2
InChIKeyXKEZBRIKBQOHNG-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.89
Rot. Bonds4

About 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile

6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile (PubChem CID 176812814) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile
PubChem CID176812814
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1c(N)cc(F)c(F)c1Oc1ccc2ncn(CCF)c(=O)c2c1
InChIInChI=1S/C17H11F3N4O2/c18-3-4-24-8-23-14-2-1-9(5-10(14)17(24)25)26-16-11(7-21)13(22)6-12(19)15(16)20/h1-2,5-6,8H,3-4,22H2
InChIKeyXKEZBRIKBQOHNG-UHFFFAOYSA-N
XLogP2.89
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4,5-difluoro-3-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812810
6-amino-3,4-difluoro-2-imidazo[1,2-c]quinazolin-9-yloxybenzonitrile
CID 176812807
tert-butyl N-[3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]propyl]carbamate
CID 164529525
6-amino-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile
CID 167237494
6-(cyclopentylsulfanylamino)-3-fluoro-2-[4-oxo-3-(2-piperidin-4-ylethyl)quinazolin-6-yl]oxybenzonitrile
CID 166169061
6-amino-3-fluoro-2-[3-(1-oxa-8-azaspiro[4.5]decan-3-yl)-4-oxoquinazolin-6-yl]oxybenzonitrile;ethane
CID 177011459
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812948
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
6-amino-3-[2-(2,2,2-trifluoroethoxy)ethyl]quinazolin-4-one
CID 61490842
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
6-(4-aminophenoxy)-3-methylquinazolin-4-one
CID 25112229

Frequently Asked Questions

What is the IUPAC name of 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile?
The IUPAC name of 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile (CID 176812814) is 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile?
The canonical SMILES for 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile is N#Cc1c(N)cc(F)c(F)c1Oc1ccc2ncn(CCF)c(=O)c2c1.
What is the InChIKey of 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile?
The InChIKey is XKEZBRIKBQOHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c18-3-4-24-8-23-14-2-1-9(5-10(14)17(24)25)26-16-11(7-21)13(22)6-12(19)15(16)20/h1-2,5-6,8H,3-4,22H2.
What are the key properties of 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile?
6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile has a molecular weight of 360.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,4-difluoro-2-[3-(2-fluoroethyl)-4-oxoquinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 176812814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).