8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one

C22H27F3N4O — CID 139668158

IUPAC8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
SMILESCN(C)CCN(C)c1cccc2c1NC(C)(C)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H27F3N4O/c1-21(2)26-19-17(7-6-8-18(19)28(5)14-13-27(3)4)20(30)29(21)16-11-9-15(10-12-16)22(23,24)25/h6-12,26H,13-14H2,1-5H3
InChIKeyHPUQTQGVMRNYHP-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.51
Rot. Bonds5

About 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one

8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one (PubChem CID 139668158) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
PubChem CID139668158
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
SMILESCN(C)CCN(C)c1cccc2c1NC(C)(C)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C22H27F3N4O/c1-21(2)26-19-17(7-6-8-18(19)28(5)14-13-27(3)4)20(30)29(21)16-11-9-15(10-12-16)22(23,24)25/h6-12,26H,13-14H2,1-5H3
InChIKeyHPUQTQGVMRNYHP-UHFFFAOYSA-N
XLogP4.51
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668290
6-[2-(dimethylamino)ethyl-methylamino]-4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668235
6-[2-(dimethylamino)ethyl-methylamino]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668197
5,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 3054228
8-methoxy-2-sulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
CID 176901825
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060
4-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 139668299
4-(hydroxymethyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 115063945
7-chloro-3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazolin-4-one
CID 11209429
(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea
CID 87449945
4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-3-one;hydrate
CID 162541798
(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one
CID 6930585

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
The IUPAC name of 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one (CID 139668158) is 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one.
What is the SMILES notation for 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
The canonical SMILES for 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one is CN(C)CCN(C)c1cccc2c1NC(C)(C)N(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
The InChIKey is HPUQTQGVMRNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-21(2)26-19-17(7-6-8-18(19)28(5)14-13-27(3)4)20(30)29(21)16-11-9-15(10-12-16)22(23,24)25/h6-12,26H,13-14H2,1-5H3.
What are the key properties of 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one?
8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one has a molecular weight of 420.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethyl-methylamino]-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]-1H-quinazolin-4-one is sourced from PubChem (CID 139668158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).