2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole

C36H30N10O9S4 — CID 158053010

IUPAC2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nc2cc(S(C)(=O)=O)ccc2o1.CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nc2cc(S(C)=O)ccc2o1
InChIInChI=1S/C18H15N5O5S2.C18H15N5O4S2/c1-3-30(26,27)14-10-21-17(16-19-7-4-8-20-16)23-15(14)18-22-12-9-11(29(2,24)25)5-6-13(12)28-18;1-3-29(25,26)14-10-21-17(16-19-7-4-8-20-16)23-15(14)18-22-12-9-11(28(2)24)5-6-13(12)27-18/h4-10H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyFJSCYACKMJHLAL-UHFFFAOYSA-N
MW874.96 g/mol
LogP4.21
Rot. Bonds10

About 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole

2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole (PubChem CID 158053010) has the molecular formula C36H30N10O9S4 and a molecular weight of 874.96 g/mol. Its IUPAC name is 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole
PubChem CID158053010
Molecular FormulaC36H30N10O9S4
Molecular Weight874.96 g/mol
Exact Mass874.11
IUPAC Name2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nc2cc(S(C)(=O)=O)ccc2o1.CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nc2cc(S(C)=O)ccc2o1
InChIInChI=1S/C18H15N5O5S2.C18H15N5O4S2/c1-3-30(26,27)14-10-21-17(16-19-7-4-8-20-16)23-15(14)18-22-12-9-11(29(2,24)25)5-6-13(12)28-18;1-3-29(25,26)14-10-21-17(16-19-7-4-8-20-16)23-15(14)18-22-12-9-11(28(2)24)5-6-13(12)27-18/h4-10H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyFJSCYACKMJHLAL-UHFFFAOYSA-N
XLogP4.21
TPSA274.67 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole (CID 158053010) is 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nc2cc(S(C)(=O)=O)ccc2o1.CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1nc2cc(S(C)=O)ccc2o1.
What is the InChIKey of 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole?
The InChIKey is FJSCYACKMJHLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S2.C18H15N5O4S2/c1-3-30(26,27)14-10-21-17(16-19-7-4-8-20-16)23-15(14)18-22-12-9-11(29(2,24)25)5-6-13(12)28-18;1-3-29(25,26)14-10-21-17(16-19-7-4-8-20-16)23-15(14)18-22-12-9-11(28(2)24)5-6-13(12)27-18/h4-10H,3H2,1-2H3;4-10H,3H2,1-2H3.
What are the key properties of 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole?
2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole has a molecular weight of 874.96 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 158053010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).