2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid

C11H15N3O6S — CID 64618231

IUPAC2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid
SMILESCn1cc(S(=O)(=O)N2CC(CC(=O)O)C2)c(=O)n(C)c1=O
InChIInChI=1S/C11H15N3O6S/c1-12-6-8(10(17)13(2)11(12)18)21(19,20)14-4-7(5-14)3-9(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyPANIYKMDXVIFGY-UHFFFAOYSA-N
MW317.32 g/mol
LogP-1.82
Rot. Bonds4

About 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid

2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64618231) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64618231
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid
SMILESCn1cc(S(=O)(=O)N2CC(CC(=O)O)C2)c(=O)n(C)c1=O
InChIInChI=1S/C11H15N3O6S/c1-12-6-8(10(17)13(2)11(12)18)21(19,20)14-4-7(5-14)3-9(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyPANIYKMDXVIFGY-UHFFFAOYSA-N
XLogP-1.82
TPSA118.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid (CID 64618231) is 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid is Cn1cc(S(=O)(=O)N2CC(CC(=O)O)C2)c(=O)n(C)c1=O.
What is the InChIKey of 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is PANIYKMDXVIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-12-6-8(10(17)13(2)11(12)18)21(19,20)14-4-7(5-14)3-9(15)16/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 317.32 g/mol, XLogP of -1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64618231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).