1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol

C19H26N2O3S — CID 23827287

IUPAC1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol
SMILESCc1cc(C)nc(S(=O)CC(O)COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O3S/c1-13-10-14(2)21-18(20-13)25(23)12-16(22)11-24-17-8-6-15(7-9-17)19(3,4)5/h6-10,16,22H,11-12H2,1-5H3
InChIKeyBQKMLFTZGRCYJR-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.94
Rot. Bonds6

About 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol

1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol (PubChem CID 23827287) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol
PubChem CID23827287
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol
SMILESCc1cc(C)nc(S(=O)CC(O)COc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H26N2O3S/c1-13-10-14(2)21-18(20-13)25(23)12-16(22)11-24-17-8-6-15(7-9-17)19(3,4)5/h6-10,16,22H,11-12H2,1-5H3
InChIKeyBQKMLFTZGRCYJR-UHFFFAOYSA-N
XLogP2.94
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 2842751
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
2-(4-tert-butylphenoxy)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 802579
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 6940656
(2R)-1-(4-tert-butylphenoxy)-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-2-ol
CID 40637460
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
1-(4-tert-butylphenoxy)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]propan-2-ol
CID 110936164

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol (CID 23827287) is 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol is Cc1cc(C)nc(S(=O)CC(O)COc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol?
The InChIKey is BQKMLFTZGRCYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-13-10-14(2)21-18(20-13)25(23)12-16(22)11-24-17-8-6-15(7-9-17)19(3,4)5/h6-10,16,22H,11-12H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol?
1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol has a molecular weight of 362.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(4,6-dimethylpyrimidin-2-yl)sulfinylpropan-2-ol is sourced from PubChem (CID 23827287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).