N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine

C24H28F3N3O4 — CID 170146156

IUPACN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
SMILESCOCCOc1cc2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2cc1OCCOC
InChIInChI=1S/C24H28F3N3O4/c1-15-29-19-13-21(34-11-9-32-4)20(33-10-8-31-3)12-17(19)23(30-15)28-14-16-6-5-7-18(22(16)25)24(2,26)27/h5-7,12-13H,8-11,14H2,1-4H3,(H,28,29,30)
InChIKeyDCTQXMQGQVOZEM-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.85
Rot. Bonds12

About N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine

N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine (PubChem CID 170146156) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
PubChem CID170146156
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
SMILESCOCCOc1cc2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2cc1OCCOC
InChIInChI=1S/C24H28F3N3O4/c1-15-29-19-13-21(34-11-9-32-4)20(33-10-8-31-3)12-17(19)23(30-15)28-14-16-6-5-7-18(22(16)25)24(2,26)27/h5-7,12-13H,8-11,14H2,1-4H3,(H,28,29,30)
InChIKeyDCTQXMQGQVOZEM-UHFFFAOYSA-N
XLogP4.85
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146152
2-[3-[[[6-(2-cyclopropyloxyethoxy)-7-(2-methoxyethoxy)-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170146737
4-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-6-(2-methoxyethoxy)-2-methylquinazolin-7-ol
CID 167029067
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
6-(2-cyclopropyloxyethoxy)-4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-2-methylquinazoline-7-carbonitrile
CID 170146760
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
CID 170146499
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
7-methoxy-6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 170146531
7-methoxy-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166011
6-[2-(2,2-difluorocyclopropyl)oxyethoxy]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146775
N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]-6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)quinazolin-4-amine
CID 170146176

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine?
The IUPAC name of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine (CID 170146156) is N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine?
The canonical SMILES for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine is COCCOc1cc2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2cc1OCCOC.
What is the InChIKey of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine?
The InChIKey is DCTQXMQGQVOZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-15-29-19-13-21(34-11-9-32-4)20(33-10-8-31-3)12-17(19)23(30-15)28-14-16-6-5-7-18(22(16)25)24(2,26)27/h5-7,12-13H,8-11,14H2,1-4H3,(H,28,29,30).
What are the key properties of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine?
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine has a molecular weight of 479.50 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine is sourced from PubChem (CID 170146156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).