2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone

C21H22N4O4S — CID 54374559

IUPAC2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(=O)CS(=O)c1ccccc1
InChIInChI=1S/C21H22N4O4S/c1-28-17-9-13(8-14-11-24-21(23)25-20(14)22)10-18(29-2)19(17)16(26)12-30(27)15-6-4-3-5-7-15/h3-7,9-11H,8,12H2,1-2H3,(H4,22,23,24,25)
InChIKeyUVOODKQPRQAIFQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.24
Rot. Bonds8

About 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone

2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone (PubChem CID 54374559) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
PubChem CID54374559
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(=O)CS(=O)c1ccccc1
InChIInChI=1S/C21H22N4O4S/c1-28-17-9-13(8-14-11-24-21(23)25-20(14)22)10-18(29-2)19(17)16(26)12-30(27)15-6-4-3-5-7-15/h3-7,9-11H,8,12H2,1-2H3,(H4,22,23,24,25)
InChIKeyUVOODKQPRQAIFQ-UHFFFAOYSA-N
XLogP2.24
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone with MolForge

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Related Compounds

benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenol
CID 71372579
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-(furan-2-yl)prop-2-enoic acid
CID 67667349
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[[3-methoxy-4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11419251
4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
CID 5271424

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone?
The IUPAC name of 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone (CID 54374559) is 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone.
What is the SMILES notation for 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone?
The canonical SMILES for 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(=O)CS(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone?
The InChIKey is UVOODKQPRQAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-28-17-9-13(8-14-11-24-21(23)25-20(14)22)10-18(29-2)19(17)16(26)12-30(27)15-6-4-3-5-7-15/h3-7,9-11H,8,12H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone?
2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone has a molecular weight of 426.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone is sourced from PubChem (CID 54374559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).