4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine

C26H22N2S — CID 171741885

IUPAC4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4sccc4c3)ncn2)cc2ccccc12
InChIInChI=1S/C26H22N2S/c1-26(2,3)22-14-20(12-17-6-4-5-7-21(17)22)24-15-23(27-16-28-24)18-8-9-25-19(13-18)10-11-29-25/h4-16H,1-3H3
InChIKeyLHDVWWXKXHAZRZ-UHFFFAOYSA-N
MW394.54 g/mol
LogP7.48
Rot. Bonds2

About 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine

4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine (PubChem CID 171741885) has the molecular formula C26H22N2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
PubChem CID171741885
Molecular FormulaC26H22N2S
Molecular Weight394.54 g/mol
Exact Mass394.15
IUPAC Name4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4sccc4c3)ncn2)cc2ccccc12
InChIInChI=1S/C26H22N2S/c1-26(2,3)22-14-20(12-17-6-4-5-7-21(17)22)24-15-23(27-16-28-24)18-8-9-25-19(13-18)10-11-29-25/h4-16H,1-3H3
InChIKeyLHDVWWXKXHAZRZ-UHFFFAOYSA-N
XLogP7.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-d]pyrimidine
CID 171717812
2-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-c]pyridine
CID 171717712
2-(1-benzothiophen-6-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridine
CID 171718260
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
2-(1-benzothiophen-6-yl)-7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171718136
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-5-ylthieno[3,2-c]pyridine
CID 171718710
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
7-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-5-ylthieno[2,3-c]pyridine
CID 171718582
6-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]furo[2,3-b]pyridine
CID 171741459
4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171742214
3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine
CID 171741244
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
The IUPAC name of 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine (CID 171741885) is 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine is CC(C)(C)c1cc(-c2cc(-c3ccc4sccc4c3)ncn2)cc2ccccc12.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
The InChIKey is LHDVWWXKXHAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2S/c1-26(2,3)22-14-20(12-17-6-4-5-7-21(17)22)24-15-23(27-16-28-24)18-8-9-25-19(13-18)10-11-29-25/h4-16H,1-3H3.
What are the key properties of 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine has a molecular weight of 394.54 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 171741885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).