6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one

C28H20F5N5O2 — CID 58439353

IUPAC6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one
SMILESCc1cc(F)c([C@@H](C)n2cnc(=O)c3cc(Oc4cccc(-c5ncc(N)cn5)c4C(F)(F)F)ccc32)c(F)c1
InChIInChI=1S/C28H20F5N5O2/c1-14-8-20(29)24(21(30)9-14)15(2)38-13-37-27(39)19-10-17(6-7-22(19)38)40-23-5-3-4-18(25(23)28(31,32)33)26-35-11-16(34)12-36-26/h3-13,15H,34H2,1-2H3/t15-/m1/s1
InChIKeyCRVCXQJCQIUZRA-OAHLLOKOSA-N
MW553.49 g/mol
LogP6.44
Rot. Bonds5

About 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one

6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one (PubChem CID 58439353) has the molecular formula C28H20F5N5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one
PubChem CID58439353
Molecular FormulaC28H20F5N5O2
Molecular Weight553.49 g/mol
Exact Mass553.15
IUPAC Name6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one
SMILESCc1cc(F)c([C@@H](C)n2cnc(=O)c3cc(Oc4cccc(-c5ncc(N)cn5)c4C(F)(F)F)ccc32)c(F)c1
InChIInChI=1S/C28H20F5N5O2/c1-14-8-20(29)24(21(30)9-14)15(2)38-13-37-27(39)19-10-17(6-7-22(19)38)40-23-5-3-4-18(25(23)28(31,32)33)26-35-11-16(34)12-36-26/h3-13,15H,34H2,1-2H3/t15-/m1/s1
InChIKeyCRVCXQJCQIUZRA-OAHLLOKOSA-N
XLogP6.44
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-bromo-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-[2,4-difluoro-6-[(E)-prop-1-enyl]phenyl]ethyl]quinazolin-4-one
CID 162588664
5-bromo-2-propylpyridine;6-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;6-[3-(6-propyl-3-pyridinyl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one
CID 160788333
1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide
CID 71581438
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
4-[3-(4-aminophenoxy)-2-(trifluoromethyl)phenoxy]aniline
CID 18691848
6-[(5-amino-2-pyridinyl)oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439521
2-(2,5-difluorophenyl)pyrimidin-5-amine
CID 82283374
1-[2-(4-methylphenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439252
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
5-(2,6-difluorophenyl)-2-(2-fluoro-4-methylphenoxy)pyrimido[1,6-b]pyridazin-6-one
CID 163422751
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
CID 168519660

Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one?
The IUPAC name of 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one (CID 58439353) is 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one is Cc1cc(F)c([C@@H](C)n2cnc(=O)c3cc(Oc4cccc(-c5ncc(N)cn5)c4C(F)(F)F)ccc32)c(F)c1.
What is the InChIKey of 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one?
The InChIKey is CRVCXQJCQIUZRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H20F5N5O2/c1-14-8-20(29)24(21(30)9-14)15(2)38-13-37-27(39)19-10-17(6-7-22(19)38)40-23-5-3-4-18(25(23)28(31,32)33)26-35-11-16(34)12-36-26/h3-13,15H,34H2,1-2H3/t15-/m1/s1.
What are the key properties of 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one?
6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one has a molecular weight of 553.49 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-aminopyrimidin-2-yl)-2-(trifluoromethyl)phenoxy]-1-[(1R)-1-(2,6-difluoro-4-methylphenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 58439353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).