4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine

C24H18N2S — CID 158398180

IUPAC4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine
SMILES[2H]c1c([2H])c(C)c([2H])c(-c2nc(C)cc(-c3ccc4c(c3)sc3ccccc34)n2)c1[2H]
InChIInChI=1S/C24H18N2S/c1-15-6-5-7-18(12-15)24-25-16(2)13-21(26-24)17-10-11-20-19-8-3-4-9-22(19)27-23(20)14-17/h3-14H,1-2H3/i5D,6D,7D,12D
InChIKeyAEAMFIIQTOVGEC-HPGZLSOESA-N
MW370.51 g/mol
LogP6.80
Rot. Bonds2

About 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine

4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine (PubChem CID 158398180) has the molecular formula C24H18N2S and a molecular weight of 370.51 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine
PubChem CID158398180
Molecular FormulaC24H18N2S
Molecular Weight370.51 g/mol
Exact Mass370.14
IUPAC Name4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine
SMILES[2H]c1c([2H])c(C)c([2H])c(-c2nc(C)cc(-c3ccc4c(c3)sc3ccccc34)n2)c1[2H]
InChIInChI=1S/C24H18N2S/c1-15-6-5-7-18(12-15)24-25-16(2)13-21(26-24)17-10-11-20-19-8-3-4-9-22(19)27-23(20)14-17/h3-14H,1-2H3/i5D,6D,7D,12D
InChIKeyAEAMFIIQTOVGEC-HPGZLSOESA-N
XLogP6.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-4-yl-4-methyl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine
CID 159342379
4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine
CID 148962939
4-dibenzofuran-1-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine
CID 159098046
2,4-di(dibenzothiophen-3-yl)-6-methyl-1,3,5-triazine
CID 155603296
4-dibenzothiophen-2-yl-6-methyl-2-(2-phenylphenyl)pyrimidine
CID 153287998
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-chloro-4,6-di(dibenzothiophen-3-yl)pyrimidine
CID 135383460
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158931606
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine (CID 158398180) is 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine is [2H]c1c([2H])c(C)c([2H])c(-c2nc(C)cc(-c3ccc4c(c3)sc3ccccc34)n2)c1[2H].
What is the InChIKey of 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine?
The InChIKey is AEAMFIIQTOVGEC-HPGZLSOESA-N. The full InChI is InChI=1S/C24H18N2S/c1-15-6-5-7-18(12-15)24-25-16(2)13-21(26-24)17-10-11-20-19-8-3-4-9-22(19)27-23(20)14-17/h3-14H,1-2H3/i5D,6D,7D,12D.
What are the key properties of 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine?
4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine has a molecular weight of 370.51 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-6-methyl-2-(2,3,4,6-tetradeuterio-5-methylphenyl)pyrimidine is sourced from PubChem (CID 158398180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).