1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C23H27F3N6O — CID 58797162

IUPAC1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCNc1nc(CN(C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C23H27F3N6O/c1-31(2)14-8-13-27-21-16-9-4-6-11-18(16)28-20(30-21)15-32(3)22(33)29-19-12-7-5-10-17(19)23(24,25)26/h4-7,9-12H,8,13-15H2,1-3H3,(H,29,33)(H,27,28,30)
InChIKeyZMJTUNHHGFBKCN-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.68
Rot. Bonds8

About 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 58797162) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID58797162
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCNc1nc(CN(C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C23H27F3N6O/c1-31(2)14-8-13-27-21-16-9-4-6-11-18(16)28-20(30-21)15-32(3)22(33)29-19-12-7-5-10-17(19)23(24,25)26/h4-7,9-12H,8,13-15H2,1-3H3,(H,29,33)(H,27,28,30)
InChIKeyZMJTUNHHGFBKCN-UHFFFAOYSA-N
XLogP4.68
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-3-(2,6-dimethylphenyl)-1-methylurea
CID 58797256
3-(3-bromophenyl)-1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methylurea
CID 58797439
methyl 4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]-4-oxobutanoate
CID 58797313
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
CID 143396648
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methylcycloheptanecarboxamide
CID 58797499
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
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-methyloxolane-3-carboxamide
CID 58797471
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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 58797162) is 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is CN(C)CCCNc1nc(CN(C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is ZMJTUNHHGFBKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-31(2)14-8-13-27-21-16-9-4-6-11-18(16)28-20(30-21)15-32(3)22(33)29-19-12-7-5-10-17(19)23(24,25)26/h4-7,9-12H,8,13-15H2,1-3H3,(H,29,33)(H,27,28,30).
What are the key properties of 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 460.50 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58797162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).