(2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

C28H28N2O7S — CID 67996635

IUPAC(2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESCOc1ccc(COc2ccnc(-c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)n2)cc1
InChIInChI=1S/C28H28N2O7S/c1-19(17-31)36-24-14-21(15-25(16-24)37-23-8-10-26(11-9-23)38(3,32)33)28-29-13-12-27(30-28)35-18-20-4-6-22(34-2)7-5-20/h4-16,19,31H,17-18H2,1-3H3/t19-/m0/s1
InChIKeyBQMZCCQVQSCKLJ-IBGZPJMESA-N
MW536.61 g/mol
LogP4.69
Rot. Bonds11

About (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol

(2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (PubChem CID 67996635) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
PubChem CID67996635
Molecular FormulaC28H28N2O7S
Molecular Weight536.61 g/mol
Exact Mass536.16
IUPAC Name(2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
SMILESCOc1ccc(COc2ccnc(-c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)n2)cc1
InChIInChI=1S/C28H28N2O7S/c1-19(17-31)36-24-14-21(15-25(16-24)37-23-8-10-26(11-9-23)38(3,32)33)28-29-13-12-27(30-28)35-18-20-4-6-22(34-2)7-5-20/h4-16,19,31H,17-18H2,1-3H3/t19-/m0/s1
InChIKeyBQMZCCQVQSCKLJ-IBGZPJMESA-N
XLogP4.69
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol with MolForge

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
5-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]benzene-1,3-diol
CID 67997159
3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-pentan-3-yloxyphenol
CID 67997146
5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
CID 123217102
5-ethyl-2-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
CID 54767444
2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one
CID 54767447
2-[3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol
CID 67489920
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The IUPAC name of (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol (CID 67996635) is (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The canonical SMILES for (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is COc1ccc(COc2ccnc(-c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)n2)cc1.
What is the InChIKey of (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
The InChIKey is BQMZCCQVQSCKLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-19(17-31)36-24-14-21(15-25(16-24)37-23-8-10-26(11-9-23)38(3,32)33)28-29-13-12-27(30-28)35-18-20-4-6-22(34-2)7-5-20/h4-16,19,31H,17-18H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol?
(2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol has a molecular weight of 536.61 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-5-(4-methylsulfonylphenoxy)phenoxy]propan-1-ol is sourced from PubChem (CID 67996635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).