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

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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).