N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide

C23H26F3N5O — CID 58796996

IUPACN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(C)CCCNc1nc(CN(C)C(=O)c2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C23H26F3N5O/c1-30(2)14-8-13-27-21-17-10-5-7-12-19(17)28-20(29-21)15-31(3)22(32)16-9-4-6-11-18(16)23(24,25)26/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,28,29)
InChIKeyWVSTYCDWYKQVEA-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.28
Rot. Bonds8

About N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide

N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide (PubChem CID 58796996) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
PubChem CID58796996
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
SMILESCN(C)CCCNc1nc(CN(C)C(=O)c2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C23H26F3N5O/c1-30(2)14-8-13-27-21-17-10-5-7-12-19(17)28-20(29-21)15-31(3)22(32)16-9-4-6-11-18(16)23(24,25)26/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,28,29)
InChIKeyWVSTYCDWYKQVEA-UHFFFAOYSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
3-cyano-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylbenzamide
CID 58797483
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyloxolane-3-carboxamide
CID 58797471
3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
CID 58797439
methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
CID 26358926
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
2-(1,3-benzodioxol-5-yl)-N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylacetamide
CID 58796992
N',N'-dimethyl-N-[2-[[methyl(thian-4-yl)amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797369
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
CID 143396648

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide (CID 58796996) is N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide is CN(C)CCCNc1nc(CN(C)C(=O)c2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
The InChIKey is WVSTYCDWYKQVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-30(2)14-8-13-27-21-17-10-5-7-12-19(17)28-20(29-21)15-31(3)22(32)16-9-4-6-11-18(16)23(24,25)26/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,28,29).
What are the key properties of N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide?
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide has a molecular weight of 445.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58796996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).