4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine

C34H36N2S — CID 156665477

IUPAC4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
SMILESCc1sc(-c2ccc(CC(C)(C)C)cc2)cc1-c1cc(-c2cc(C(C)(C)C)c3ccccc3c2)ncn1
InChIInChI=1S/C34H36N2S/c1-22-28(18-32(37-22)24-14-12-23(13-15-24)20-33(2,3)4)31-19-30(35-21-36-31)26-16-25-10-8-9-11-27(25)29(17-26)34(5,6)7/h8-19,21H,20H2,1-7H3
InChIKeySCKXOQBZOWKGMW-UHFFFAOYSA-N
MW504.74 g/mol
LogP9.89
Rot. Bonds4

About 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine

4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine (PubChem CID 156665477) has the molecular formula C34H36N2S and a molecular weight of 504.74 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
PubChem CID156665477
Molecular FormulaC34H36N2S
Molecular Weight504.74 g/mol
Exact Mass504.26
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
SMILESCc1sc(-c2ccc(CC(C)(C)C)cc2)cc1-c1cc(-c2cc(C(C)(C)C)c3ccccc3c2)ncn1
InChIInChI=1S/C34H36N2S/c1-22-28(18-32(37-22)24-14-12-23(13-15-24)20-33(2,3)4)31-19-30(35-21-36-31)26-16-25-10-8-9-11-27(25)29(17-26)34(5,6)7/h8-19,21H,20H2,1-7H3
InChIKeySCKXOQBZOWKGMW-UHFFFAOYSA-N
XLogP9.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-tert-butylnaphthalen-2-yl)-4-[2-[4-(2,2-dimethylpropyl)phenyl]-1,3-thiazol-5-yl]pyridine-3-carbonitrile
CID 164796395
4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171742214
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
CID 171742112
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
4-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-5,5-dimethyl-[1]benzogermolo[3,2-d]pyrimidine
CID 172528345
4-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[5,4-c]pyridine
CID 164733300
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)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
CID 164932074
2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
CID 156665521
6-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]furo[2,3-b]pyridine
CID 171741459
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine (CID 156665477) is 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine is Cc1sc(-c2ccc(CC(C)(C)C)cc2)cc1-c1cc(-c2cc(C(C)(C)C)c3ccccc3c2)ncn1.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine?
The InChIKey is SCKXOQBZOWKGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2S/c1-22-28(18-32(37-22)24-14-12-23(13-15-24)20-33(2,3)4)31-19-30(35-21-36-31)26-16-25-10-8-9-11-27(25)29(17-26)34(5,6)7/h8-19,21H,20H2,1-7H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine?
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine has a molecular weight of 504.74 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine is sourced from PubChem (CID 156665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).