3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid

C27H28ClFN4O4S — CID 85056745

IUPAC3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid
SMILESCCN(CC)Cc1cccc(C=Cc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.CS(=O)(=O)O
InChIInChI=1S/C26H24ClFN4O.CH4O3S/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27;1-5(2,3)4/h5-16H,3-4,17H2,1-2H3;1H3,(H,2,3,4)
InChIKeyPKFGVOXCLHSEBR-UHFFFAOYSA-N
MW559.06 g/mol
LogP5.09
Rot. Bonds7

About 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid

3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid (PubChem CID 85056745) has the molecular formula C27H28ClFN4O4S and a molecular weight of 559.06 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid
PubChem CID85056745
Molecular FormulaC27H28ClFN4O4S
Molecular Weight559.06 g/mol
Exact Mass558.15
IUPAC Name3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid
SMILESCCN(CC)Cc1cccc(C=Cc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.CS(=O)(=O)O
InChIInChI=1S/C26H24ClFN4O.CH4O3S/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27;1-5(2,3)4/h5-16H,3-4,17H2,1-2H3;1H3,(H,2,3,4)
InChIKeyPKFGVOXCLHSEBR-UHFFFAOYSA-N
XLogP5.09
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[[6-[(E)-2-[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethenyl]-2-pyridinyl]methyl]-N-methylacetamide
CID 18363000
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(4-methylpiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
CID 18362990
3-(2-chlorophenyl)-2-[(E)-2-[6-(difluoromethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
CID 18362994
3-(2-bromophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
CID 54080594
3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one
CID 18363007
3-(2-chlorophenyl)-2-[(E)-2-[6-(ethoxymethyl)-2-pyridinyl]ethenyl]quinazolin-4-one
CID 142644221
3-(2-chlorophenyl)-2-[2-[6-(diethylamino)-2-methyl-1H-pyridin-2-yl]ethenyl]-6-fluoroquinazolin-4-one
CID 151413060
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethenyl]quinazolin-4-one
CID 177462706
3-(2-chlorophenyl)-6-fluoro-2-(2-pyridin-2-ylethyl)quinazolin-4-one
CID 18362996
3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one
CID 10237579
3-(2-chloro-3-pyridinyl)-6-fluoro-2-[2-(2-methylphenyl)ethenyl]quinazolin-4-one
CID 173218871
3-(2-chlorophenyl)-2-[2-(2,4-dichlorophenyl)ethenyl]quinazolin-4-one
CID 3843780

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid?
The IUPAC name of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid (CID 85056745) is 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid?
The canonical SMILES for 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid is CCN(CC)Cc1cccc(C=Cc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.CS(=O)(=O)O.
What is the InChIKey of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid?
The InChIKey is PKFGVOXCLHSEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O.CH4O3S/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27;1-5(2,3)4/h5-16H,3-4,17H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid?
3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid has a molecular weight of 559.06 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one;methanesulfonic acid is sourced from PubChem (CID 85056745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).