6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione

C18H20N4O6S — CID 68531292

IUPAC6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C18H20N4O6S/c1-11-15(16(23)20-17(24)19-11)29(26,27)21-8-6-13(7-9-21)22-14-5-3-2-4-12(14)10-28-18(22)25/h2-5,13H,6-10H2,1H3,(H2,19,20,23,24)
InChIKeyIATGIGNDQMBXLJ-UHFFFAOYSA-N
MW420.45 g/mol
LogP0.68
Rot. Bonds3

About 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione

6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione (PubChem CID 68531292) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
PubChem CID68531292
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Name6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C18H20N4O6S/c1-11-15(16(23)20-17(24)19-11)29(26,27)21-8-6-13(7-9-21)22-14-5-3-2-4-12(14)10-28-18(22)25/h2-5,13H,6-10H2,1H3,(H2,19,20,23,24)
InChIKeyIATGIGNDQMBXLJ-UHFFFAOYSA-N
XLogP0.68
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione (CID 68531292) is 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
The InChIKey is IATGIGNDQMBXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-11-15(16(23)20-17(24)19-11)29(26,27)21-8-6-13(7-9-21)22-14-5-3-2-4-12(14)10-28-18(22)25/h2-5,13H,6-10H2,1H3,(H2,19,20,23,24).
What are the key properties of 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione?
6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione has a molecular weight of 420.45 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 68531292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).