4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane

C64H66BrF4IN12O10S4 — CID 158642716

IUPAC4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane
SMILESCI.COc1ccc(CBr)cc1OC.COc1ccc(Cn2cc(-c3cc(C)nc(S(C)(=O)=O)n3)cc(F)c2=O)cc1OC.COc1ncc(-c2cc(C)[nH]c(=S)n2)cc1F.COc1ncc(-c2cc(C)nc(SC)n2)cc1F.CSc1nc(C)cc(-c2c[nH]c(=O)c(F)c2)n1
InChIInChI=1S/C20H20FN3O5S.C12H12FN3OS.2C11H10FN3OS.C9H11BrO2.CH3I/c1-12-7-16(23-20(22-12)30(4,26)27)14-9-15(21)19(25)24(11-14)10-13-5-6-17(28-2)18(8-13)29-3;1-7-4-10(16-12(15-7)18-3)8-5-9(13)11(17-2)14-6-8;1-6-3-9(15-11(14-6)17-2)7-4-8(12)10(16)13-5-7;1-6-3-9(15-11(17)14-6)7-4-8(12)10(16-2)13-5-7;1-11-8-4-3-7(6-10)5-9(8)12-2;1-2/h5-9,11H,10H2,1-4H3;4-6H,1-3H3;3-5H,1-2H3,(H,13,16);3-5H,1-2H3,(H,14,15,17);3-5H,6H2,1-2H3;1H3
InChIKeyIAOYSFCMDUFEPT-UHFFFAOYSA-N
MW1574.37 g/mol
LogP13.25
Rot. Bonds16

About 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane

4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane (PubChem CID 158642716) has the molecular formula C64H66BrF4IN12O10S4 and a molecular weight of 1574.37 g/mol. Its IUPAC name is 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane.

Molecular Properties

Compound Name4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane
PubChem CID158642716
Molecular FormulaC64H66BrF4IN12O10S4
Molecular Weight1574.37 g/mol
Exact Mass1572.21
IUPAC Name4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane
SMILESCI.COc1ccc(CBr)cc1OC.COc1ccc(Cn2cc(-c3cc(C)nc(S(C)(=O)=O)n3)cc(F)c2=O)cc1OC.COc1ncc(-c2cc(C)[nH]c(=S)n2)cc1F.COc1ncc(-c2cc(C)nc(SC)n2)cc1F.CSc1nc(C)cc(-c2c[nH]c(=O)c(F)c2)n1
InChIInChI=1S/C20H20FN3O5S.C12H12FN3OS.2C11H10FN3OS.C9H11BrO2.CH3I/c1-12-7-16(23-20(22-12)30(4,26)27)14-9-15(21)19(25)24(11-14)10-13-5-6-17(28-2)18(8-13)29-3;1-7-4-10(16-12(15-7)18-3)8-5-9(13)11(17-2)14-6-8;1-6-3-9(15-11(14-6)17-2)7-4-8(12)10(16)13-5-7;1-6-3-9(15-11(17)14-6)7-4-8(12)10(16-2)13-5-7;1-11-8-4-3-7(6-10)5-9(8)12-2;1-2/h5-9,11H,10H2,1-4H3;4-6H,1-3H3;3-5H,1-2H3,(H,13,16);3-5H,1-2H3,(H,14,15,17);3-5H,6H2,1-2H3;1H3
InChIKeyIAOYSFCMDUFEPT-UHFFFAOYSA-N
XLogP13.25
TPSA276.18 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.37
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane with MolForge

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Related Compounds

5-[2-[3-(benzimidazol-1-yl)propylsulfonyl]-6-methylpyrimidin-4-yl]-1-(1,3-benzodioxol-5-ylmethyl)-3-fluoropyridin-2-one;1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)pyridin-2-one;1-(3-bromopropyl)benzimidazole;methane
CID 161427913
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
CID 134202114
4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one
CID 159529171
1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one
CID 134201822
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1H-pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidine;methane;2-methyloxolane;dihydrate
CID 161421589
1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 145445140
4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one
CID 161411079
3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-[2-[3-[(2-fluorophenyl)methoxy]butylsulfinyl]-6-methylpyrimidin-4-yl]pyridin-2-one
CID 134202099
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyrimidin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
CID 138651432
5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one
CID 114583279

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane?
The IUPAC name of 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane (CID 158642716) is 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane.
What is the SMILES notation for 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane?
The canonical SMILES for 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane is CI.COc1ccc(CBr)cc1OC.COc1ccc(Cn2cc(-c3cc(C)nc(S(C)(=O)=O)n3)cc(F)c2=O)cc1OC.COc1ncc(-c2cc(C)[nH]c(=S)n2)cc1F.COc1ncc(-c2cc(C)nc(SC)n2)cc1F.CSc1nc(C)cc(-c2c[nH]c(=O)c(F)c2)n1.
What is the InChIKey of 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane?
The InChIKey is IAOYSFCMDUFEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S.C12H12FN3OS.2C11H10FN3OS.C9H11BrO2.CH3I/c1-12-7-16(23-20(22-12)30(4,26)27)14-9-15(21)19(25)24(11-14)10-13-5-6-17(28-2)18(8-13)29-3;1-7-4-10(16-12(15-7)18-3)8-5-9(13)11(17-2)14-6-8;1-6-3-9(15-11(14-6)17-2)7-4-8(12)10(16)13-5-7;1-6-3-9(15-11(17)14-6)7-4-8(12)10(16-2)13-5-7;1-11-8-4-3-7(6-10)5-9(8)12-2;1-2/h5-9,11H,10H2,1-4H3;4-6H,1-3H3;3-5H,1-2H3,(H,13,16);3-5H,1-2H3,(H,14,15,17);3-5H,6H2,1-2H3;1H3.
What are the key properties of 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane?
4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane has a molecular weight of 1574.37 g/mol, XLogP of 13.25, 16 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,2-dimethoxybenzene;1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-5-(6-methyl-2-methylsulfonylpyrimidin-4-yl)pyridin-2-one;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-2-methylsulfanylpyrimidine;4-(5-fluoro-6-methoxy-3-pyridinyl)-6-methyl-1H-pyrimidine-2-thione;3-fluoro-5-(6-methyl-2-methylsulfanylpyrimidin-4-yl)-1H-pyridin-2-one;iodomethane is sourced from PubChem (CID 158642716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).