3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one

C25H22ClFN4O — CID 18362979

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCC(C)NCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C25H22ClFN4O/c1-16(2)28-15-19-7-5-6-18(29-19)11-13-24-30-22-12-10-17(27)14-20(22)25(32)31(24)23-9-4-3-8-21(23)26/h3-14,16,28H,15H2,1-2H3/b13-11+
InChIKeyVFCRCXFGVONREG-ACCUITESSA-N
MW448.93 g/mol
LogP5.24
Rot. Bonds6

About 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one (PubChem CID 18362979) has the molecular formula C25H22ClFN4O and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
PubChem CID18362979
Molecular FormulaC25H22ClFN4O
Molecular Weight448.93 g/mol
Exact Mass448.15
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one
SMILESCC(C)NCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C25H22ClFN4O/c1-16(2)28-15-19-7-5-6-18(29-19)11-13-24-30-22-12-10-17(27)14-20(22)25(32)31(24)23-9-4-3-8-21(23)26/h3-14,16,28H,15H2,1-2H3/b13-11+
InChIKeyVFCRCXFGVONREG-ACCUITESSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one (CID 18362979) is 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one is CC(C)NCc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
The InChIKey is VFCRCXFGVONREG-ACCUITESSA-N. The full InChI is InChI=1S/C25H22ClFN4O/c1-16(2)28-15-19-7-5-6-18(29-19)11-13-24-30-22-12-10-17(27)14-20(22)25(32)31(24)23-9-4-3-8-21(23)26/h3-14,16,28H,15H2,1-2H3/b13-11+.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one has a molecular weight of 448.93 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-[6-[(propan-2-ylamino)methyl]-2-pyridinyl]ethenyl]quinazolin-4-one is sourced from PubChem (CID 18362979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).