3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride

C82H89ClN4O18S4 — CID 162255786

IUPAC3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride
SMILESCOc1ccc(C(OCC(CCn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)SCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(CCn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)SCCCOS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C41H44N2O9S2.C40H42N2O7S.CH3ClO2S/c1-30-28-42(40(46)43(38(30)44)39(45)31-12-7-5-8-13-31)25-24-37(53-27-11-26-52-54(4,47)48)29-51-41(32-14-9-6-10-15-32,33-16-20-35(49-2)21-17-33)34-18-22-36(50-3)23-19-34;1-29-27-41(39(46)42(37(29)44)38(45)30-11-6-4-7-12-30)24-23-36(50-26-10-25-43)28-49-40(31-13-8-5-9-14-31,32-15-19-34(47-2)20-16-32)33-17-21-35(48-3)22-18-33;1-5(2,3)4/h5-10,12-23,28,37H,11,24-27,29H2,1-4H3;4-9,11-22,27,36,43H,10,23-26,28H2,1-3H3;1H3
InChIKeyZYOPURPWLUZTJA-UHFFFAOYSA-N
MW1582.34 g/mol
LogP11.98
Rot. Bonds34

About 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride

3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride (PubChem CID 162255786) has the molecular formula C82H89ClN4O18S4 and a molecular weight of 1582.34 g/mol. Its IUPAC name is 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride.

Molecular Properties

Compound Name3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride
PubChem CID162255786
Molecular FormulaC82H89ClN4O18S4
Molecular Weight1582.34 g/mol
Exact Mass1580.47
IUPAC Name3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride
SMILESCOc1ccc(C(OCC(CCn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)SCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(CCn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)SCCCOS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C41H44N2O9S2.C40H42N2O7S.CH3ClO2S/c1-30-28-42(40(46)43(38(30)44)39(45)31-12-7-5-8-13-31)25-24-37(53-27-11-26-52-54(4,47)48)29-51-41(32-14-9-6-10-15-32,33-16-20-35(49-2)21-17-33)34-18-22-36(50-3)23-19-34;1-29-27-41(39(46)42(37(29)44)38(45)30-11-6-4-7-12-30)24-23-36(50-26-10-25-43)28-49-40(31-13-8-5-9-14-31,32-15-19-34(47-2)20-16-32)33-17-21-35(48-3)22-18-33;1-5(2,3)4/h5-10,12-23,28,37H,11,24-27,29H2,1-4H3;4-9,11-22,27,36,43H,10,23-26,28H2,1-3H3;1H3
InChIKeyZYOPURPWLUZTJA-UHFFFAOYSA-N
XLogP11.98
TPSA275.26 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.34
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride with MolForge

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Related Compounds

3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 142497065
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid
CID 102260396
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] methyl hydrogen phosphate
CID 14778879
3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
CID 102022279
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
CID 100999364
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl methanesulfonate
CID 151825288
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823
S-[(2S)-1-hexoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl] 4-methylpentanethioate
CID 135574414
3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 11737243

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride?
The IUPAC name of 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride (CID 162255786) is 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride.
What is the SMILES notation for 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride?
The canonical SMILES for 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride is COc1ccc(C(OCC(CCn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)SCCCO)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(CCn2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)SCCCOS(C)(=O)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.CS(=O)(=O)Cl.
What is the InChIKey of 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride?
The InChIKey is ZYOPURPWLUZTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2O9S2.C40H42N2O7S.CH3ClO2S/c1-30-28-42(40(46)43(38(30)44)39(45)31-12-7-5-8-13-31)25-24-37(53-27-11-26-52-54(4,47)48)29-51-41(32-14-9-6-10-15-32,33-16-20-35(49-2)21-17-33)34-18-22-36(50-3)23-19-34;1-29-27-41(39(46)42(37(29)44)38(45)30-11-6-4-7-12-30)24-23-36(50-26-10-25-43)28-49-40(31-13-8-5-9-14-31,32-15-19-34(47-2)20-16-32)33-17-21-35(48-3)22-18-33;1-5(2,3)4/h5-10,12-23,28,37H,11,24-27,29H2,1-4H3;4-9,11-22,27,36,43H,10,23-26,28H2,1-3H3;1H3.
What are the key properties of 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride?
3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride has a molecular weight of 1582.34 g/mol, XLogP of 11.98, 34 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride is sourced from PubChem (CID 162255786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).