4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol

C28H34FN7O2 — CID 70837642

IUPAC4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol
SMILESCc1nc(OCCC(C)(C)O)nc(C)c1-c1cccc(CNc2ccc(CCc3nn[nH]n3)c(F)c2)c1C
InChIInChI=1S/C28H34FN7O2/c1-17-21(16-30-22-11-9-20(24(29)15-22)10-12-25-33-35-36-34-25)7-6-8-23(17)26-18(2)31-27(32-19(26)3)38-14-13-28(4,5)37/h6-9,11,15,30,37H,10,12-14,16H2,1-5H3,(H,33,34,35,36)
InChIKeyCXLFALILYXYBQO-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.66
Rot. Bonds11

About 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol

4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol (PubChem CID 70837642) has the molecular formula C28H34FN7O2 and a molecular weight of 519.63 g/mol. Its IUPAC name is 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol
PubChem CID70837642
Molecular FormulaC28H34FN7O2
Molecular Weight519.63 g/mol
Exact Mass519.28
IUPAC Name4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol
SMILESCc1nc(OCCC(C)(C)O)nc(C)c1-c1cccc(CNc2ccc(CCc3nn[nH]n3)c(F)c2)c1C
InChIInChI=1S/C28H34FN7O2/c1-17-21(16-30-22-11-9-20(24(29)15-22)10-12-25-33-35-36-34-25)7-6-8-23(17)26-18(2)31-27(32-19(26)3)38-14-13-28(4,5)37/h6-9,11,15,30,37H,10,12-14,16H2,1-5H3,(H,33,34,35,36)
InChIKeyCXLFALILYXYBQO-UHFFFAOYSA-N
XLogP4.66
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol?
The IUPAC name of 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol (CID 70837642) is 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol?
The canonical SMILES for 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol is Cc1nc(OCCC(C)(C)O)nc(C)c1-c1cccc(CNc2ccc(CCc3nn[nH]n3)c(F)c2)c1C.
What is the InChIKey of 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol?
The InChIKey is CXLFALILYXYBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O2/c1-17-21(16-30-22-11-9-20(24(29)15-22)10-12-25-33-35-36-34-25)7-6-8-23(17)26-18(2)31-27(32-19(26)3)38-14-13-28(4,5)37/h6-9,11,15,30,37H,10,12-14,16H2,1-5H3,(H,33,34,35,36).
What are the key properties of 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol?
4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol has a molecular weight of 519.63 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[3-fluoro-4-[2-(2H-tetrazol-5-yl)ethyl]anilino]methyl]-2-methylphenyl]-4,6-dimethylpyrimidin-2-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 70837642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).