1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate

C17H21ClN8O8S2 — CID 160651983

IUPAC1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1S(=O)(=O)Cl.COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccnn2C)n1
InChIInChI=1S/C11H14N6O4S.C6H7ClN2O4S/c1-7-6-8(21-3)14-10(13-7)15-11(18)16-22(19,20)9-4-5-12-17(9)2;1-9-5(14(7,11)12)4(3-8-9)6(10)13-2/h4-6H,1-3H3,(H2,13,14,15,16,18);3H,1-2H3
InChIKeyRKNUUDKHFJGXNY-UHFFFAOYSA-N
MW564.99 g/mol
LogP0.17
Rot. Bonds6

About 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate

1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate (PubChem CID 160651983) has the molecular formula C17H21ClN8O8S2 and a molecular weight of 564.99 g/mol. Its IUPAC name is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
PubChem CID160651983
Molecular FormulaC17H21ClN8O8S2
Molecular Weight564.99 g/mol
Exact Mass564.06
IUPAC Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1S(=O)(=O)Cl.COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccnn2C)n1
InChIInChI=1S/C11H14N6O4S.C6H7ClN2O4S/c1-7-6-8(21-3)14-10(13-7)15-11(18)16-22(19,20)9-4-5-12-17(9)2;1-9-5(14(7,11)12)4(3-8-9)6(10)13-2/h4-6H,1-3H3,(H2,13,14,15,16,18);3H,1-2H3
InChIKeyRKNUUDKHFJGXNY-UHFFFAOYSA-N
XLogP0.17
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
The IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate (CID 160651983) is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1S(=O)(=O)Cl.COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccnn2C)n1.
What is the InChIKey of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
The InChIKey is RKNUUDKHFJGXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4S.C6H7ClN2O4S/c1-7-6-8(21-3)14-10(13-7)15-11(18)16-22(19,20)9-4-5-12-17(9)2;1-9-5(14(7,11)12)4(3-8-9)6(10)13-2/h4-6H,1-3H3,(H2,13,14,15,16,18);3H,1-2H3.
What are the key properties of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate has a molecular weight of 564.99 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 160651983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).