3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one

C21H24Cl2N4O — CID 23791451

IUPAC3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
SMILES[H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C21H24Cl2N4O/c1-3-25(4-2)11-12-26-19-8-6-5-7-16(19)20(28)27(21(26)24)14-15-9-10-17(22)18(23)13-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b24-21-
InChIKeyYHLWBKZPHDSDFP-FLFQWRMESA-N
MW419.36 g/mol
LogP3.98
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one

3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one (PubChem CID 23791451) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
PubChem CID23791451
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
SMILES[H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C21H24Cl2N4O/c1-3-25(4-2)11-12-26-19-8-6-5-7-16(19)20(28)27(21(26)24)14-15-9-10-17(22)18(23)13-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b24-21-
InChIKeyYHLWBKZPHDSDFP-FLFQWRMESA-N
XLogP3.98
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one (CID 23791451) is 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one is [H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN(CC)CC.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
The InChIKey is YHLWBKZPHDSDFP-FLFQWRMESA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-3-25(4-2)11-12-26-19-8-6-5-7-16(19)20(28)27(21(26)24)14-15-9-10-17(22)18(23)13-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b24-21-.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one has a molecular weight of 419.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one is sourced from PubChem (CID 23791451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).