4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine

C26H22N2O — CID 171742214

IUPAC4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc4ccoc34)ncn2)cc2ccccc12
InChIInChI=1S/C26H22N2O/c1-26(2,3)22-14-19(13-18-7-4-5-9-20(18)22)23-15-24(28-16-27-23)21-10-6-8-17-11-12-29-25(17)21/h4-16H,1-3H3
InChIKeyVWNADHFCTACDRC-UHFFFAOYSA-N
MW378.48 g/mol
LogP7.01
Rot. Bonds2

About 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine

4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine (PubChem CID 171742214) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
PubChem CID171742214
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc4ccoc34)ncn2)cc2ccccc12
InChIInChI=1S/C26H22N2O/c1-26(2,3)22-14-19(13-18-7-4-5-9-20(18)22)23-15-24(28-16-27-23)21-10-6-8-17-11-12-29-25(17)21/h4-16H,1-3H3
InChIKeyVWNADHFCTACDRC-UHFFFAOYSA-N
XLogP7.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]furo[2,3-b]pyridine
CID 171741459
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
7-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-3-(2-methylpropyl)furo[3,2-c]pyridine
CID 171741895
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477
7-[4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridin-2-yl]furo[2,3-c]pyridine
CID 171718726
4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-7-(2-methylpropyl)furo[2,3-c]pyridine
CID 171741748
3-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]furo[3,2-b]pyridine
CID 171741540
2-benzo[g][1]benzofuran-7-yl-4-naphthalen-1-yl-1,3,5-triazine
CID 175986899
2-(4-tert-butylnaphthalen-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-4-yl]pyridine
CID 171741293
3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine
CID 171741244
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
The IUPAC name of 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine (CID 171742214) is 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
The canonical SMILES for 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine is CC(C)(C)c1cc(-c2cc(-c3cccc4ccoc34)ncn2)cc2ccccc12.
What is the InChIKey of 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
The InChIKey is VWNADHFCTACDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-26(2,3)22-14-19(13-18-7-4-5-9-20(18)22)23-15-24(28-16-27-23)21-10-6-8-17-11-12-29-25(17)21/h4-16H,1-3H3.
What are the key properties of 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine?
4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine has a molecular weight of 378.48 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 171742214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).