3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one

C22H16ClFN4O — CID 18363007

IUPAC3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one
SMILESCc1cc(C)nc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C22H16ClFN4O/c1-13-11-14(2)26-20(25-13)9-10-21-27-18-8-7-15(24)12-16(18)22(29)28(21)19-6-4-3-5-17(19)23/h3-12H,1-2H3/b10-9+
InChIKeyFNKJVNLHOWAVES-MDZDMXLPSA-N
MW406.85 g/mol
LogP4.76
Rot. Bonds3

About 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one

3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one (PubChem CID 18363007) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one
PubChem CID18363007
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC Name3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one
SMILESCc1cc(C)nc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C22H16ClFN4O/c1-13-11-14(2)26-20(25-13)9-10-21-27-18-8-7-15(24)12-16(18)22(29)28(21)19-6-4-3-5-17(19)23/h3-12H,1-2H3/b10-9+
InChIKeyFNKJVNLHOWAVES-MDZDMXLPSA-N
XLogP4.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one (CID 18363007) is 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one is Cc1cc(C)nc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one?
The InChIKey is FNKJVNLHOWAVES-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c1-13-11-14(2)26-20(25-13)9-10-21-27-18-8-7-15(24)12-16(18)22(29)28(21)19-6-4-3-5-17(19)23/h3-12H,1-2H3/b10-9+.
What are the key properties of 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one?
3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one has a molecular weight of 406.85 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(E)-2-(4,6-dimethylpyrimidin-2-yl)ethenyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 18363007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).