3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one

C11H16IN3O3S — CID 66339846

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16IN3O3S/c1-8-14-6-10(12)11(16)15(8)4-3-13-9-2-5-19(17,18)7-9/h6,9,13H,2-5,7H2,1H3
InChIKeyIJBDYUGEZCRRNG-UHFFFAOYSA-N
MW397.24 g/mol
LogP-0.07
Rot. Bonds4

About 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66339846) has the molecular formula C11H16IN3O3S and a molecular weight of 397.24 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66339846
Molecular FormulaC11H16IN3O3S
Molecular Weight397.24 g/mol
Exact Mass397.00
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16IN3O3S/c1-8-14-6-10(12)11(16)15(8)4-3-13-9-2-5-19(17,18)7-9/h6,9,13H,2-5,7H2,1H3
InChIKeyIJBDYUGEZCRRNG-UHFFFAOYSA-N
XLogP-0.07
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66339846) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is IJBDYUGEZCRRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O3S/c1-8-14-6-10(12)11(16)15(8)4-3-13-9-2-5-19(17,18)7-9/h6,9,13H,2-5,7H2,1H3.
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 397.24 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).