N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine

C23H24F5N3O3 — CID 170146235

IUPACN-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine
SMILESCCC(COc1cc2c(NCc3cc(F)cc(C(F)(F)F)c3F)nc(C)nc2cc1OC)OC
InChIInChI=1S/C23H24F5N3O3/c1-5-15(32-3)11-34-20-8-16-18(9-19(20)33-4)30-12(2)31-22(16)29-10-13-6-14(24)7-17(21(13)25)23(26,27)28/h6-9,15H,5,10-11H2,1-4H3,(H,29,30,31)
InChIKeyPJKBSCZZCGRFNJ-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.66
Rot. Bonds9

About N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine

N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine (PubChem CID 170146235) has the molecular formula C23H24F5N3O3 and a molecular weight of 485.45 g/mol. Its IUPAC name is N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine
PubChem CID170146235
Molecular FormulaC23H24F5N3O3
Molecular Weight485.45 g/mol
Exact Mass485.17
IUPAC NameN-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine
SMILESCCC(COc1cc2c(NCc3cc(F)cc(C(F)(F)F)c3F)nc(C)nc2cc1OC)OC
InChIInChI=1S/C23H24F5N3O3/c1-5-15(32-3)11-34-20-8-16-18(9-19(20)33-4)30-12(2)31-22(16)29-10-13-6-14(24)7-17(21(13)25)23(26,27)28/h6-9,15H,5,10-11H2,1-4H3,(H,29,30,31)
InChIKeyPJKBSCZZCGRFNJ-UHFFFAOYSA-N
XLogP5.66
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine
CID 170146872
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxyquinazolin-4-amine
CID 170146224
N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]-6-(2,3-dimethoxypropoxy)-7-methoxy-2-methylquinazolin-4-amine
CID 170146881
N-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]methyl]-6-(2,3-dimethoxypropoxy)-7-methoxy-2-methylquinazolin-4-amine
CID 170146882
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
6-(2-cyclopropyl-2-methoxyethoxy)-N-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146264
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine?
The IUPAC name of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine (CID 170146235) is N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine?
The canonical SMILES for N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine is CCC(COc1cc2c(NCc3cc(F)cc(C(F)(F)F)c3F)nc(C)nc2cc1OC)OC.
What is the InChIKey of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine?
The InChIKey is PJKBSCZZCGRFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N3O3/c1-5-15(32-3)11-34-20-8-16-18(9-19(20)33-4)30-12(2)31-22(16)29-10-13-6-14(24)7-17(21(13)25)23(26,27)28/h6-9,15H,5,10-11H2,1-4H3,(H,29,30,31).
What are the key properties of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine?
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine has a molecular weight of 485.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine is sourced from PubChem (CID 170146235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).