2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one

C21H22N2O6S — CID 67996794

IUPAC2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
SMILESCc1cc(Oc2cc(OC(C)CO)cc(-c3nccc(=O)[nH]3)c2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H22N2O6S/c1-13-8-16(4-5-19(13)30(3,26)27)29-18-10-15(21-22-7-6-20(25)23-21)9-17(11-18)28-14(2)12-24/h4-11,14,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyGTFFFRSBKKVRJH-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.70
Rot. Bonds7

About 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one

2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one (PubChem CID 67996794) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
PubChem CID67996794
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
SMILESCc1cc(Oc2cc(OC(C)CO)cc(-c3nccc(=O)[nH]3)c2)ccc1S(C)(=O)=O
InChIInChI=1S/C21H22N2O6S/c1-13-8-16(4-5-19(13)30(3,26)27)29-18-10-15(21-22-7-6-20(25)23-21)9-17(11-18)28-14(2)12-24/h4-11,14,24H,12H2,1-3H3,(H,22,23,25)
InChIKeyGTFFFRSBKKVRJH-UHFFFAOYSA-N
XLogP2.70
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide
CID 54765712
4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide
CID 54765716
2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 54766044
5-methyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
CID 54767116
2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
CID 54767117
5-ethyl-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
CID 54767118
5-methoxy-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
CID 54767120
2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one
CID 54767447
5-chloro-2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
CID 54767119
N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide
CID 54767784
2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 67996937
6-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrazin-2-one
CID 71813669

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one (CID 67996794) is 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one is Cc1cc(Oc2cc(OC(C)CO)cc(-c3nccc(=O)[nH]3)c2)ccc1S(C)(=O)=O.
What is the InChIKey of 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
The InChIKey is GTFFFRSBKKVRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-13-8-16(4-5-19(13)30(3,26)27)29-18-10-15(21-22-7-6-20(25)23-21)9-17(11-18)28-14(2)12-24/h4-11,14,24H,12H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one has a molecular weight of 430.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67996794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).