N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine

C22H19F8N3O3 — CID 170146872

IUPACN-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cc(F)cc(C(F)(F)F)c3F)c2cc1OCC(OC)C(F)(F)F
InChIInChI=1S/C22H19F8N3O3/c1-10-32-15-7-16(34-2)17(36-9-18(35-3)22(28,29)30)6-13(15)20(33-10)31-8-11-4-12(23)5-14(19(11)24)21(25,26)27/h4-7,18H,8-9H2,1-3H3,(H,31,32,33)
InChIKeyLRUISYKNSASFBR-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.81
Rot. Bonds8

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

N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine (PubChem CID 170146872) has the molecular formula C22H19F8N3O3 and a molecular weight of 525.40 g/mol. Its IUPAC name is N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine
PubChem CID170146872
Molecular FormulaC22H19F8N3O3
Molecular Weight525.40 g/mol
Exact Mass525.13
IUPAC NameN-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cc(F)cc(C(F)(F)F)c3F)c2cc1OCC(OC)C(F)(F)F
InChIInChI=1S/C22H19F8N3O3/c1-10-32-15-7-16(34-2)17(36-9-18(35-3)22(28,29)30)6-13(15)20(33-10)31-8-11-4-12(23)5-14(19(11)24)21(25,26)27/h4-7,18H,8-9H2,1-3H3,(H,31,32,33)
InChIKeyLRUISYKNSASFBR-UHFFFAOYSA-N
XLogP5.81
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine with MolForge

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Related Compounds

N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-6-(2-methoxybutoxy)-2-methylquinazolin-4-amine
CID 170146235
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-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
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]-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-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
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
6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
CID 174104372
CID 174104372

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine?
The IUPAC name of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine (CID 170146872) is N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine.
What is the SMILES notation for N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine?
The canonical SMILES for N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine is COc1cc2nc(C)nc(NCc3cc(F)cc(C(F)(F)F)c3F)c2cc1OCC(OC)C(F)(F)F.
What is the InChIKey of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine?
The InChIKey is LRUISYKNSASFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F8N3O3/c1-10-32-15-7-16(34-2)17(36-9-18(35-3)22(28,29)30)6-13(15)20(33-10)31-8-11-4-12(23)5-14(19(11)24)21(25,26)27/h4-7,18H,8-9H2,1-3H3,(H,31,32,33).
What are the key properties of N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine?
N-[[2,5-difluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine has a molecular weight of 525.40 g/mol, XLogP of 5.81, 8 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-2-methyl-6-(3,3,3-trifluoro-2-methoxypropoxy)quinazolin-4-amine is sourced from PubChem (CID 170146872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).