[1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate

C18H21ClFN5O8S — CID 22648720

IUPAC[1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
SMILESCOCC(=O)OC(c1nccc(Cl)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(C)F
InChIInChI=1S/C18H21ClFN5O8S/c1-9(20)15(33-13(26)8-30-2)14-16(10(19)5-6-21-14)34(28,29)25-18(27)24-17-22-11(31-3)7-12(23-17)32-4/h5-7,9,15H,8H2,1-4H3,(H2,22,23,24,25,27)
InChIKeyJEQWJUXELZBWTA-UHFFFAOYSA-N
MW521.91 g/mol
LogP1.64
Rot. Bonds10

About [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate

[1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate (PubChem CID 22648720) has the molecular formula C18H21ClFN5O8S and a molecular weight of 521.91 g/mol. Its IUPAC name is [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate.

Molecular Properties

Compound Name[1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
PubChem CID22648720
Molecular FormulaC18H21ClFN5O8S
Molecular Weight521.91 g/mol
Exact Mass521.08
IUPAC Name[1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
SMILESCOCC(=O)OC(c1nccc(Cl)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(C)F
InChIInChI=1S/C18H21ClFN5O8S/c1-9(20)15(33-13(26)8-30-2)14-16(10(19)5-6-21-14)34(28,29)25-18(27)24-17-22-11(31-3)7-12(23-17)32-4/h5-7,9,15H,8H2,1-4H3,(H2,22,23,24,25,27)
InChIKeyJEQWJUXELZBWTA-UHFFFAOYSA-N
XLogP1.64
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(1R,2S)-1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate
CID 11785741
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
CID 88620758
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 21466994
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 19912242
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
The IUPAC name of [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate (CID 22648720) is [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate.
What is the SMILES notation for [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
The canonical SMILES for [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate is COCC(=O)OC(c1nccc(Cl)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1)C(C)F.
What is the InChIKey of [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
The InChIKey is JEQWJUXELZBWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O8S/c1-9(20)15(33-13(26)8-30-2)14-16(10(19)5-6-21-14)34(28,29)25-18(27)24-17-22-11(31-3)7-12(23-17)32-4/h5-7,9,15H,8H2,1-4H3,(H2,22,23,24,25,27).
What are the key properties of [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate?
[1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate has a molecular weight of 521.91 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-pyridinyl]-2-fluoropropyl] 2-methoxyacetate is sourced from PubChem (CID 22648720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).