3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

C27H27ClFN5O — CID 18362997

IUPAC3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESCN(C)CCN(C)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C27H27ClFN5O/c1-32(2)15-16-33(3)18-21-8-6-7-20(30-21)12-14-26-31-24-13-11-19(29)17-22(24)27(35)34(26)25-10-5-4-9-23(25)28/h4-14,17H,15-16,18H2,1-3H3/b14-12+
InChIKeyDQVKTNIBBFXHLI-WYMLVPIESA-N
MW492.00 g/mol
LogP4.74
Rot. Bonds8

About 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (PubChem CID 18362997) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
PubChem CID18362997
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESCN(C)CCN(C)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C27H27ClFN5O/c1-32(2)15-16-33(3)18-21-8-6-7-20(30-21)12-14-26-31-24-13-11-19(29)17-22(24)27(35)34(26)25-10-5-4-9-23(25)28/h4-14,17H,15-16,18H2,1-3H3/b14-12+
InChIKeyDQVKTNIBBFXHLI-WYMLVPIESA-N
XLogP4.74
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (CID 18362997) is 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is CN(C)CCN(C)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The InChIKey is DQVKTNIBBFXHLI-WYMLVPIESA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-32(2)15-16-33(3)18-21-8-6-7-20(30-21)12-14-26-31-24-13-11-19(29)17-22(24)27(35)34(26)25-10-5-4-9-23(25)28/h4-14,17H,15-16,18H2,1-3H3/b14-12+.
What are the key properties of 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one has a molecular weight of 492.00 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(E)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 18362997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).