1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea

C18H22N4O4S — CID 70516874

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea
SMILESCc1cc2c(c(S(=O)(=O)NC(=O)Nc3nc(C)cc(C)n3)c1)OC(C)(C)C2
InChIInChI=1S/C18H22N4O4S/c1-10-6-13-9-18(4,5)26-15(13)14(7-10)27(24,25)22-17(23)21-16-19-11(2)8-12(3)20-16/h6-8H,9H2,1-5H3,(H2,19,20,21,22,23)
InChIKeyQJDWUAIJBNTPCJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.63
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea

1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea (PubChem CID 70516874) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea
PubChem CID70516874
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea
SMILESCc1cc2c(c(S(=O)(=O)NC(=O)Nc3nc(C)cc(C)n3)c1)OC(C)(C)C2
InChIInChI=1S/C18H22N4O4S/c1-10-6-13-9-18(4,5)26-15(13)14(7-10)27(24,25)22-17(23)21-16-19-11(2)8-12(3)20-16/h6-8H,9H2,1-5H3,(H2,19,20,21,22,23)
InChIKeyQJDWUAIJBNTPCJ-UHFFFAOYSA-N
XLogP2.63
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea (CID 70516874) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea is Cc1cc2c(c(S(=O)(=O)NC(=O)Nc3nc(C)cc(C)n3)c1)OC(C)(C)C2.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea?
The InChIKey is QJDWUAIJBNTPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-10-6-13-9-18(4,5)26-15(13)14(7-10)27(24,25)22-17(23)21-16-19-11(2)8-12(3)20-16/h6-8H,9H2,1-5H3,(H2,19,20,21,22,23).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea has a molecular weight of 390.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[(2,2,5-trimethyl-3H-1-benzofuran-7-yl)sulfonyl]urea is sourced from PubChem (CID 70516874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).