1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione

C33H46N2O6 — CID 98368675

IUPAC1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(C(C)(C)C)ccc1OC[C@@H](O)Cn1c(=O)cc(C)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C)c1=O
InChIInChI=1S/C33H46N2O6/c1-21-14-24(32(4,5)6)10-12-28(21)40-19-26(36)17-34-23(3)16-30(38)35(31(34)39)18-27(37)20-41-29-13-11-25(15-22(29)2)33(7,8)9/h10-16,26-27,36-37H,17-20H2,1-9H3/t26-,27+/m1/s1
InChIKeyZYNJDXJABHDSMO-SXOMAYOGSA-N
MW566.74 g/mol
LogP4.41
Rot. Bonds10

About 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione

1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione (PubChem CID 98368675) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione
PubChem CID98368675
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(C(C)(C)C)ccc1OC[C@@H](O)Cn1c(=O)cc(C)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C)c1=O
InChIInChI=1S/C33H46N2O6/c1-21-14-24(32(4,5)6)10-12-28(21)40-19-26(36)17-34-23(3)16-30(38)35(31(34)39)18-27(37)20-41-29-13-11-25(15-22(29)2)33(7,8)9/h10-16,26-27,36-37H,17-20H2,1-9H3/t26-,27+/m1/s1
InChIKeyZYNJDXJABHDSMO-SXOMAYOGSA-N
XLogP4.41
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-1-methylpyrimidine-2,4-dione
CID 42888829
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-5,5-diethylimidazolidine-2,4-dione
CID 18086988
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
2-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18205470
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
1-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]-3-ethylbenzimidazol-2-one
CID 52566018
1-(4-tert-butyl-2-methylphenoxy)-3-(3-nitro-1,2,4-triazol-1-yl)propan-2-ol
CID 109412266
2-[2-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-5-[2-[4-[2-hydroxy-3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propoxy]-3-methylphenyl]propan-2-yl]phenyl]-6-methylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 164776469
1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020038
1-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-N-methylpyrrolidine-2-carboxamide
CID 86831664
3-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 55410209
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione (CID 98368675) is 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione is Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)Cn1c(=O)cc(C)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2C)c1=O.
What is the InChIKey of 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is ZYNJDXJABHDSMO-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-21-14-24(32(4,5)6)10-12-28(21)40-19-26(36)17-34-23(3)16-30(38)35(31(34)39)18-27(37)20-41-29-13-11-25(15-22(29)2)33(7,8)9/h10-16,26-27,36-37H,17-20H2,1-9H3/t26-,27+/m1/s1.
What are the key properties of 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione?
1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 566.74 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-3-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 98368675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).