6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine

C20H19BrF4N4 — CID 167166320

IUPAC6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
SMILESCCNc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1Br
InChIInChI=1S/C20H19BrF4N4/c1-4-26-17-9-16-13(8-15(17)21)19(29-11(3)28-16)27-10(2)12-6-5-7-14(18(12)22)20(23,24)25/h5-10,26H,4H2,1-3H3,(H,27,28,29)/t10-/m1/s1
InChIKeyPLPYWRSAHPAEJX-SNVBAGLBSA-N
MW471.30 g/mol
LogP6.46
Rot. Bonds5

About 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine

6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine (PubChem CID 167166320) has the molecular formula C20H19BrF4N4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine.

Molecular Properties

Compound Name6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
PubChem CID167166320
Molecular FormulaC20H19BrF4N4
Molecular Weight471.30 g/mol
Exact Mass470.07
IUPAC Name6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
SMILESCCNc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1Br
InChIInChI=1S/C20H19BrF4N4/c1-4-26-17-9-16-13(8-15(17)21)19(29-11(3)28-16)27-10(2)12-6-5-7-14(18(12)22)20(23,24)25/h5-10,26H,4H2,1-3H3,(H,27,28,29)/t10-/m1/s1
InChIKeyPLPYWRSAHPAEJX-SNVBAGLBSA-N
XLogP6.46
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.30
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 175374890
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
CID 166073257
2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
CID 175374887
1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
CID 166073259
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[[1-[(1R)-1-methoxyethyl]cyclopropyl]methoxy]-2-methylquinazolin-4-amine
CID 167028916
1,1-difluoro-1-[2-fluoro-3-[1-[[2-methyl-7-(methylamino)-6-nitroquinazolin-4-yl]amino]ethyl]phenyl]-2-methylpropan-2-ol
CID 175389720
6-[(1R)-1-[1-[(dimethylamino)methyl]cyclobutyl]ethoxy]-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methylquinazolin-4-amine
CID 167028957
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide
CID 170145963
6-chloro-N-[1-[3-(1,1-difluoro-2-methyl-2-triethylsilyloxypropyl)-2-fluorophenyl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 174191198
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,6-trimethylimidazo[4,5-g]quinazolin-2-one
CID 156548291

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine?
The IUPAC name of 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine (CID 167166320) is 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine.
What is the SMILES notation for 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine?
The canonical SMILES for 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine is CCNc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1Br.
What is the InChIKey of 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine?
The InChIKey is PLPYWRSAHPAEJX-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H19BrF4N4/c1-4-26-17-9-16-13(8-15(17)21)19(29-11(3)28-16)27-10(2)12-6-5-7-14(18(12)22)20(23,24)25/h5-10,26H,4H2,1-3H3,(H,27,28,29)/t10-/m1/s1.
What are the key properties of 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine?
6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine has a molecular weight of 471.30 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine is sourced from PubChem (CID 167166320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).