N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde

C21H19F6N3O6S — CID 162041782

IUPACN-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCCS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.O=CC(F)(F)F
InChIInChI=1S/C19H18F3N3O5S.C2HF3O/c1-4-31(26,27)11-5-6-15(30-19(20,21)22)14(7-11)25-18-12-8-16(28-2)17(29-3)9-13(12)23-10-24-18;3-2(4,5)1-6/h5-10H,4H2,1-3H3,(H,23,24,25);1H
InChIKeyYXJJVUQTZPWKHS-UHFFFAOYSA-N
MW555.45 g/mol
LogP4.83
Rot. Bonds7

About N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde

N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 162041782) has the molecular formula C21H19F6N3O6S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
PubChem CID162041782
Molecular FormulaC21H19F6N3O6S
Molecular Weight555.45 g/mol
Exact Mass555.09
IUPAC NameN-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCCS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.O=CC(F)(F)F
InChIInChI=1S/C19H18F3N3O5S.C2HF3O/c1-4-31(26,27)11-5-6-15(30-19(20,21)22)14(7-11)25-18-12-8-16(28-2)17(29-3)9-13(12)23-10-24-18;3-2(4,5)1-6/h5-10H,4H2,1-3H3,(H,23,24,25);1H
InChIKeyYXJJVUQTZPWKHS-UHFFFAOYSA-N
XLogP4.83
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 158640332
N-[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-5,6,7-trimethoxyquinazolin-4-amine
CID 158528380
2-N-(6,7-dimethoxyquinazolin-4-yl)-4-ethylsulfonyl-5-fluoro-1-N,1-N-dimethylbenzene-1,2-diamine;hydrochloride
CID 159721862
3-[(7-methoxy-6-methylquinazolin-4-yl)amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 177005062
4-(5-ethylsulfonyl-2-hydroxyanilino)quinazoline-7-carboxylic acid
CID 1414261
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide;dihydrochloride
CID 146050486
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
6,7-dimethoxy-N-(2-propylphenyl)quinazolin-4-amine
CID 68916243
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444
4-N-[2-(dimethylamino)-5-ethylsulfonylphenyl]-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 161453363
6,7-dimethoxy-N-naphthalen-1-ylquinazolin-4-amine;hydrochloride
CID 18770834

Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 162041782) is N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde is CCS(=O)(=O)c1ccc(OC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1.O=CC(F)(F)F.
What is the InChIKey of N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is YXJJVUQTZPWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S.C2HF3O/c1-4-31(26,27)11-5-6-15(30-19(20,21)22)14(7-11)25-18-12-8-16(28-2)17(29-3)9-13(12)23-10-24-18;3-2(4,5)1-6/h5-10H,4H2,1-3H3,(H,23,24,25);1H.
What are the key properties of N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde?
N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 555.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-2-(trifluoromethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162041782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).