3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile

C18H14F2N4O — CID 90236958

IUPAC3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile
SMILESCc1ccc(F)c2c(=O)n(-c3cc(F)cc(C#N)c3)c(CCN)nc12
InChIInChI=1S/C18H14F2N4O/c1-10-2-3-14(20)16-17(10)23-15(4-5-21)24(18(16)25)13-7-11(9-22)6-12(19)8-13/h2-3,6-8H,4-5,21H2,1H3
InChIKeyHLSZRWUXXFCPPH-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.35
Rot. Bonds3

About 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile

3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile (PubChem CID 90236958) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile
PubChem CID90236958
Molecular FormulaC18H14F2N4O
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile
SMILESCc1ccc(F)c2c(=O)n(-c3cc(F)cc(C#N)c3)c(CCN)nc12
InChIInChI=1S/C18H14F2N4O/c1-10-2-3-14(20)16-17(10)23-15(4-5-21)24(18(16)25)13-7-11(9-22)6-12(19)8-13/h2-3,6-8H,4-5,21H2,1H3
InChIKeyHLSZRWUXXFCPPH-UHFFFAOYSA-N
XLogP2.35
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236975
2-(2-aminoethyl)-3-[3-(difluoromethyl)-5-fluorophenyl]-4-oxoquinazoline-5-carbonitrile
CID 90237660
2,4-diamino-6-[2-[3-(3-cyanophenyl)-5,8-difluoro-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90236900
tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236896
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
CID 90235841
2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
2-(3-aminopropyl)-3-(3,5-difluorophenyl)-5,6-difluoroquinazolin-4-one
CID 90237050
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
3-[5,8-difluoro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]propylcarbamic acid
CID 90236714
5-chloro-2-ethyl-3-(3-fluorophenyl)-8-methylquinazolin-4-one
CID 145212727
3-(3,5-difluorophenyl)-2-ethyl-5,6-difluoroquinazolin-4-one
CID 135244703
2-chloro-3-ethyl-5-fluoro-8-methylquinazolin-4-one
CID 114693088

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile (CID 90236958) is 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile is Cc1ccc(F)c2c(=O)n(-c3cc(F)cc(C#N)c3)c(CCN)nc12.
What is the InChIKey of 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile?
The InChIKey is HLSZRWUXXFCPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O/c1-10-2-3-14(20)16-17(10)23-15(4-5-21)24(18(16)25)13-7-11(9-22)6-12(19)8-13/h2-3,6-8H,4-5,21H2,1H3.
What are the key properties of 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile?
3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile has a molecular weight of 340.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-5-fluoro-8-methyl-4-oxoquinazolin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 90236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).