2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol

C25H23N3OS — CID 153280198

IUPAC2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol
SMILESCC(C)(C)c1cccc(-c2nccc(-c3cccc(Sc4ccccn4)c3)n2)c1O
InChIInChI=1S/C25H23N3OS/c1-25(2,3)20-11-7-10-19(23(20)29)24-27-15-13-21(28-24)17-8-6-9-18(16-17)30-22-12-4-5-14-26-22/h4-16,29H,1-3H3
InChIKeyNGKVBHNQHDSHFZ-UHFFFAOYSA-N
MW413.55 g/mol
LogP6.36
Rot. Bonds4

About 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol

2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol (PubChem CID 153280198) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol
PubChem CID153280198
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol
SMILESCC(C)(C)c1cccc(-c2nccc(-c3cccc(Sc4ccccn4)c3)n2)c1O
InChIInChI=1S/C25H23N3OS/c1-25(2,3)20-11-7-10-19(23(20)29)24-27-15-13-21(28-24)17-8-6-9-18(16-17)30-22-12-4-5-14-26-22/h4-16,29H,1-3H3
InChIKeyNGKVBHNQHDSHFZ-UHFFFAOYSA-N
XLogP6.36
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-2-[6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrazin-2-yl]phenol;2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-2-yl]phenol;2-[4-tert-butyl-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;2-[4-phenyl-6-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)-1,3,5-triazin-2-yl]phenol;platinum
CID 158238954
2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 153304018
2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
CID 154590193
2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]phenol
CID 153280230
2-tert-butyl-6-[1-methyl-4-(3-phenyl-5-pyridin-2-ylphenyl)imidazo[4,5-c]pyridin-2-yl]phenol
CID 140865331
2-[5-(6-pyridin-2-ylsulfanyl-2-pyridinyl)-3-pyridinyl]phenol
CID 153280568
2-[4-(2,6-dimethyl-4-pyridinyl)-6-[3-(2,6-dimethyl-4-pyridinyl)-5-pyridin-2-ylsulfanylphenyl]-2-pyridinyl]phenol
CID 153304036
platinum;2-[2-(3-pyridin-2-ylsulfanylbenzene-2-id-1-yl)pyrimidin-4-yl]phenol
CID 153280573
2-[4-(3-tert-butyl-5-pyridin-2-ylsulfanylbenzene-6-id-1-yl)-6-(3,5-ditert-butylphenyl)pyrimidin-2-yl]phenol;platinum
CID 153280348
2-tert-butyl-6-[1-phenyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]imidazo[4,5-c]pyridin-2-yl]phenol
CID 140865149
2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
CID 154589822
2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid
CID 23436249

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol?
The IUPAC name of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol (CID 153280198) is 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol?
The canonical SMILES for 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol is CC(C)(C)c1cccc(-c2nccc(-c3cccc(Sc4ccccn4)c3)n2)c1O.
What is the InChIKey of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol?
The InChIKey is NGKVBHNQHDSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-25(2,3)20-11-7-10-19(23(20)29)24-27-15-13-21(28-24)17-8-6-9-18(16-17)30-22-12-4-5-14-26-22/h4-16,29H,1-3H3.
What are the key properties of 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol?
2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol has a molecular weight of 413.55 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-(3-pyridin-2-ylsulfanylphenyl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 153280198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).