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

C57H53BrF2N10O8S2 — CID 161427913

IUPAC5-[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
SMILESBrCCCn1cnc2ccccc21.C.Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(=S)[nH]1.Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCCn2cnc3ccccc32)n1
InChIInChI=1S/C28H24FN5O5S.C18H14FN3O3S.C10H11BrN2.CH4/c1-18-11-23(20-13-21(29)27(35)34(15-20)14-19-7-8-25-26(12-19)39-17-38-25)32-28(31-18)40(36,37)10-4-9-33-16-30-22-5-2-3-6-24(22)33;1-10-4-14(21-18(26)20-10)12-6-13(19)17(23)22(8-12)7-11-2-3-15-16(5-11)25-9-24-15;11-6-3-7-13-8-12-9-4-1-2-5-10(9)13;/h2-3,5-8,11-13,15-16H,4,9-10,14,17H2,1H3;2-6,8H,7,9H2,1H3,(H,20,21,26);1-2,4-5,8H,3,6-7H2;1H4
InChIKeyVXPQPZDYOFAALC-UHFFFAOYSA-N
MW1188.15 g/mol
LogP10.39
Rot. Bonds14

About 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

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 (PubChem CID 161427913) has the molecular formula C57H53BrF2N10O8S2 and a molecular weight of 1188.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID161427913
Molecular FormulaC57H53BrF2N10O8S2
Molecular Weight1188.15 g/mol
Exact Mass1186.26
IUPAC Name5-[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
SMILESBrCCCn1cnc2ccccc21.C.Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(=S)[nH]1.Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCCn2cnc3ccccc32)n1
InChIInChI=1S/C28H24FN5O5S.C18H14FN3O3S.C10H11BrN2.CH4/c1-18-11-23(20-13-21(29)27(35)34(15-20)14-19-7-8-25-26(12-19)39-17-38-25)32-28(31-18)40(36,37)10-4-9-33-16-30-22-5-2-3-6-24(22)33;1-10-4-14(21-18(26)20-10)12-6-13(19)17(23)22(8-12)7-11-2-3-15-16(5-11)25-9-24-15;11-6-3-7-13-8-12-9-4-1-2-5-10(9)13;/h2-3,5-8,11-13,15-16H,4,9-10,14,17H2,1H3;2-6,8H,7,9H2,1H3,(H,20,21,26);1-2,4-5,8H,3,6-7H2;1H4
InChIKeyVXPQPZDYOFAALC-UHFFFAOYSA-N
XLogP10.39
TPSA205.16 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.15
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[3-[4-[1-(1,3-benzodioxol-5-ylmethyl)-5-fluoro-6-oxo-3-pyridinyl]-6-methylpyrimidin-2-yl]sulfonylpropyl]-1,3-benzoxazol-2-one
CID 138651425
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(pyridin-4-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
CID 138651011
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[2-[3-(furan-2-ylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
CID 138651291
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
1-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-5-[6-methyl-2-[3-phenyl-3-(1,3-thiazol-5-ylmethoxy)propyl]sulfonylpyrimidin-4-yl]pyridin-2-one
CID 138651292
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyrimidin-2-one
CID 138620795
3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-1-[(3-oxo-4H-chromen-6-yl)methyl]pyridin-2-one
CID 148686197
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
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(4E)-4-ethenyl-3-(1,3-oxazol-5-ylmethoxy)hepta-4,6-dienyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
CID 145445188
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one
CID 145445115
3-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407705
5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoro-1-(piperidin-4-ylmethyl)pyridin-2-one
CID 134202106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrCCCn1cnc2ccccc21.C.Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(=S)[nH]1.Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCCn2cnc3ccccc32)n1.
What is the InChIKey of 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?
The InChIKey is VXPQPZDYOFAALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O5S.C18H14FN3O3S.C10H11BrN2.CH4/c1-18-11-23(20-13-21(29)27(35)34(15-20)14-19-7-8-25-26(12-19)39-17-38-25)32-28(31-18)40(36,37)10-4-9-33-16-30-22-5-2-3-6-24(22)33;1-10-4-14(21-18(26)20-10)12-6-13(19)17(23)22(8-12)7-11-2-3-15-16(5-11)25-9-24-15;11-6-3-7-13-8-12-9-4-1-2-5-10(9)13;/h2-3,5-8,11-13,15-16H,4,9-10,14,17H2,1H3;2-6,8H,7,9H2,1H3,(H,20,21,26);1-2,4-5,8H,3,6-7H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1188.15 g/mol, XLogP of 10.39, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161427913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).