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

C67H56BBrF12N6O6 — CID 160788333

IUPAC5-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
SMILESCCCc1ccc(-c2cccc(Oc3ccc4c(c3)c(=O)ncn4[C@H](C)c3c(F)cc(F)cc3F)c2C(F)(F)F)cn1.CCCc1ccc(Br)cn1.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21
InChIInChI=1S/C31H23F6N3O2.C28H23BF6N2O4.C8H10BrN/c1-3-5-20-9-8-18(15-38-20)22-6-4-7-27(29(22)31(35,36)37)42-21-10-11-26-23(14-21)30(41)39-16-40(26)17(2)28-24(33)12-19(32)13-25(28)34;1-15(24-20(31)9-16(30)10-21(24)32)37-14-36-26(38)18-11-17(7-8-22(18)37)41-23-6-4-5-19(25(23)28(33,34)35)29-39-12-27(2,3)13-40-29;1-2-3-8-5-4-7(9)6-10-8/h4,6-17H,3,5H2,1-2H3;4-11,14-15H,12-13H2,1-3H3;4-6H,2-3H2,1H3/t17-;15-;/m11./s1
InChIKeySBMUGHGVROTAHT-XMIRYGPISA-N
MW1359.91 g/mol
LogP17.05
Rot. Bonds14

About 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

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 (PubChem CID 160788333) has the molecular formula C67H56BBrF12N6O6 and a molecular weight of 1359.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160788333
Molecular FormulaC67H56BBrF12N6O6
Molecular Weight1359.91 g/mol
Exact Mass1358.33
IUPAC Name5-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
SMILESCCCc1ccc(-c2cccc(Oc3ccc4c(c3)c(=O)ncn4[C@H](C)c3c(F)cc(F)cc3F)c2C(F)(F)F)cn1.CCCc1ccc(Br)cn1.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21
InChIInChI=1S/C31H23F6N3O2.C28H23BF6N2O4.C8H10BrN/c1-3-5-20-9-8-18(15-38-20)22-6-4-7-27(29(22)31(35,36)37)42-21-10-11-26-23(14-21)30(41)39-16-40(26)17(2)28-24(33)12-19(32)13-25(28)34;1-15(24-20(31)9-16(30)10-21(24)32)37-14-36-26(38)18-11-17(7-8-22(18)37)41-23-6-4-5-19(25(23)28(33,34)35)29-39-12-27(2,3)13-40-29;1-2-3-8-5-4-7(9)6-10-8/h4,6-17H,3,5H2,1-2H3;4-11,14-15H,12-13H2,1-3H3;4-6H,2-3H2,1H3/t17-;15-;/m11./s1
InChIKeySBMUGHGVROTAHT-XMIRYGPISA-N
XLogP17.05
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.91
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1ccc(-c2cccc(Oc3ccc4c(c3)c(=O)ncn4[C@H](C)c3c(F)cc(F)cc3F)c2C(F)(F)F)cn1.CCCc1ccc(Br)cn1.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3cccc(B4OCC(C)(C)CO4)c3C(F)(F)F)ccc21.
What is the InChIKey of 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?
The InChIKey is SBMUGHGVROTAHT-XMIRYGPISA-N. The full InChI is InChI=1S/C31H23F6N3O2.C28H23BF6N2O4.C8H10BrN/c1-3-5-20-9-8-18(15-38-20)22-6-4-7-27(29(22)31(35,36)37)42-21-10-11-26-23(14-21)30(41)39-16-40(26)17(2)28-24(33)12-19(32)13-25(28)34;1-15(24-20(31)9-16(30)10-21(24)32)37-14-36-26(38)18-11-17(7-8-22(18)37)41-23-6-4-5-19(25(23)28(33,34)35)29-39-12-27(2,3)13-40-29;1-2-3-8-5-4-7(9)6-10-8/h4,6-17H,3,5H2,1-2H3;4-11,14-15H,12-13H2,1-3H3;4-6H,2-3H2,1H3/t17-;15-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1359.91 g/mol, XLogP of 17.05, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160788333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).