2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C10H14IN3O3S — CID 113289859

IUPAC2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(C2CCS(=O)(=O)C2)nc(N)c1I
InChIInChI=1S/C10H14IN3O3S/c1-17-4-7-8(11)9(12)14-10(13-7)6-2-3-18(15,16)5-6/h6H,2-5H2,1H3,(H2,12,13,14)
InChIKeyYKEXFQPTAIDOIO-UHFFFAOYSA-N
MW383.21 g/mol
LogP0.71
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 113289859) has the molecular formula C10H14IN3O3S and a molecular weight of 383.21 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID113289859
Molecular FormulaC10H14IN3O3S
Molecular Weight383.21 g/mol
Exact Mass382.98
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(C2CCS(=O)(=O)C2)nc(N)c1I
InChIInChI=1S/C10H14IN3O3S/c1-17-4-7-8(11)9(12)14-10(13-7)6-2-3-18(15,16)5-6/h6H,2-5H2,1H3,(H2,12,13,14)
InChIKeyYKEXFQPTAIDOIO-UHFFFAOYSA-N
XLogP0.71
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
CID 113289855
2-cycloheptyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66304036
5-iodo-6-(methoxymethyl)-2-(oxan-4-yl)pyrimidin-4-amine
CID 66302403
5-iodo-6-(methoxymethyl)-2-(2-methylcyclopropyl)pyrimidin-4-amine
CID 66304447
2-(2,3-dihydro-1H-inden-2-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66301791
methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
CID 116647503
3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336183
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
2-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(methoxymethyl)pyrimidin-4-amine
CID 115337230
5-bromo-2-(1,1-dioxothiolan-3-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 115337260
3-(5-bromo-4-chloro-6-ethylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336186
2-(4-ethylmorpholin-2-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 79669669

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 113289859) is 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is COCc1nc(C2CCS(=O)(=O)C2)nc(N)c1I.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is YKEXFQPTAIDOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3S/c1-17-4-7-8(11)9(12)14-10(13-7)6-2-3-18(15,16)5-6/h6H,2-5H2,1H3,(H2,12,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 383.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 113289859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).