4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C108H104F6N10S3 — CID 158655484

IUPAC4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)ncn2)c1.Cc1cc(C)cc(-c2cc(-c3cc(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)c3)ncn2)c1.Cc1cc(C)cc(-c2ncnc3c2sc2c(C(C)C)cccc23)c1.Cc1cc(C)cc(-c2ncnc3c2sc2cc(C(C)C)ccc23)c1.Cc1cc(C)cc(-c2ncnc3c2sc2ccccc23)c1
InChIInChI=1S/C28H30F6N2.2C21H20N2S.C20H20N2.C18H14N2S/c1-17-7-18(2)9-21(8-17)23-13-24(36-16-35-23)22-11-19(14-25(3,4)27(29,30)31)10-20(12-22)15-26(5,6)28(32,33)34;1-12(2)15-5-6-17-18(10-15)24-21-19(22-11-23-20(17)21)16-8-13(3)7-14(4)9-16;1-12(2)16-6-5-7-17-19-21(24-20(16)17)18(22-11-23-19)15-9-13(3)8-14(4)10-15;1-13-5-14(2)8-17(7-13)19-11-20(22-12-21-19)18-9-15(3)6-16(4)10-18;1-11-7-12(2)9-13(8-11)16-18-17(20-10-19-16)14-5-3-4-6-15(14)21-18/h7-13,16H,14-15H2,1-6H3;2*5-12H,1-4H3;5-12H,1-4H3;3-10H,1-2H3
InChIKeyICBRYGXXXILWBK-UHFFFAOYSA-N
MW1752.28 g/mol
LogP31.37
Rot. Bonds13

About 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine

4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158655484) has the molecular formula C108H104F6N10S3 and a molecular weight of 1752.28 g/mol. Its IUPAC name is 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID158655484
Molecular FormulaC108H104F6N10S3
Molecular Weight1752.28 g/mol
Exact Mass1750.75
IUPAC Name4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)ncn2)c1.Cc1cc(C)cc(-c2cc(-c3cc(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)c3)ncn2)c1.Cc1cc(C)cc(-c2ncnc3c2sc2c(C(C)C)cccc23)c1.Cc1cc(C)cc(-c2ncnc3c2sc2cc(C(C)C)ccc23)c1.Cc1cc(C)cc(-c2ncnc3c2sc2ccccc23)c1
InChIInChI=1S/C28H30F6N2.2C21H20N2S.C20H20N2.C18H14N2S/c1-17-7-18(2)9-21(8-17)23-13-24(36-16-35-23)22-11-19(14-25(3,4)27(29,30)31)10-20(12-22)15-26(5,6)28(32,33)34;1-12(2)15-5-6-17-18(10-15)24-21-19(22-11-23-20(17)21)16-8-13(3)7-14(4)9-16;1-12(2)16-6-5-7-17-19-21(24-20(16)17)18(22-11-23-19)15-9-13(3)8-14(4)10-15;1-13-5-14(2)8-17(7-13)19-11-20(22-12-21-19)18-9-15(3)6-16(4)10-18;1-11-7-12(2)9-13(8-11)16-18-17(20-10-19-16)14-5-3-4-6-15(14)21-18/h7-13,16H,14-15H2,1-6H3;2*5-12H,1-4H3;5-12H,1-4H3;3-10H,1-2H3
InChIKeyICBRYGXXXILWBK-UHFFFAOYSA-N
XLogP31.37
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001752.28
LogP ≤ 531.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-(3-Tert-butyl-5-methylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 135202972
4-(3,5-Dimethylphenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140885731
2-[3,5-Bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 144806362
4-[4-([1]Benzothiolo[3,2-d]pyrimidin-4-yl)-2,3,5,6-tetrafluorophenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 146262534
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155049855
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155049908
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050348
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050470
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[(1E,3E)-4-(trifluoromethyl)hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050480
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155050576
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050577
4-[3,5-Bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-6-(2,3,5-trimethylphenyl)pyrimidin-1-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 157277319

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 158655484) is 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine is Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)ncn2)c1.Cc1cc(C)cc(-c2cc(-c3cc(CC(C)(C)C(F)(F)F)cc(CC(C)(C)C(F)(F)F)c3)ncn2)c1.Cc1cc(C)cc(-c2ncnc3c2sc2c(C(C)C)cccc23)c1.Cc1cc(C)cc(-c2ncnc3c2sc2cc(C(C)C)ccc23)c1.Cc1cc(C)cc(-c2ncnc3c2sc2ccccc23)c1.
What is the InChIKey of 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ICBRYGXXXILWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6N2.2C21H20N2S.C20H20N2.C18H14N2S/c1-17-7-18(2)9-21(8-17)23-13-24(36-16-35-23)22-11-19(14-25(3,4)27(29,30)31)10-20(12-22)15-26(5,6)28(32,33)34;1-12(2)15-5-6-17-18(10-15)24-21-19(22-11-23-20(17)21)16-8-13(3)7-14(4)9-16;1-12(2)16-6-5-7-17-19-21(24-20(16)17)18(22-11-23-19)15-9-13(3)8-14(4)10-15;1-13-5-14(2)8-17(7-13)19-11-20(22-12-21-19)18-9-15(3)6-16(4)10-18;1-11-7-12(2)9-13(8-11)16-18-17(20-10-19-16)14-5-3-4-6-15(14)21-18/h7-13,16H,14-15H2,1-6H3;2*5-12H,1-4H3;5-12H,1-4H3;3-10H,1-2H3.
What are the key properties of 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1752.28 g/mol, XLogP of 31.37, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3,5-dimethylphenyl)pyrimidine;4-[3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-6-(3,5-dimethylphenyl)pyrimidine;4-(3,5-dimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-6-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(3,5-dimethylphenyl)-7-propan-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158655484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).