methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate

C11H15N3O4S — CID 116647503

IUPACmethyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(C2CCS(=O)(=O)C2)nc1N
InChIInChI=1S/C11H15N3O4S/c1-6-8(11(15)18-2)9(12)14-10(13-6)7-3-4-19(16,17)5-7/h7H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyPLUCVYFGUXJVQI-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.06
Rot. Bonds2

About methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate

methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate (PubChem CID 116647503) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
PubChem CID116647503
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Namemethyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(C2CCS(=O)(=O)C2)nc1N
InChIInChI=1S/C11H15N3O4S/c1-6-8(11(15)18-2)9(12)14-10(13-6)7-3-4-19(16,17)5-7/h7H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyPLUCVYFGUXJVQI-UHFFFAOYSA-N
XLogP0.06
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-6-methyl-2-(4-propylcyclohexyl)pyrimidine-5-carboxylate
CID 116647634
methyl 4-amino-2-(3-ethylcyclohexyl)-6-methylpyrimidine-5-carboxylate
CID 116647635
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 113289859
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115337078
methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate
CID 103199795
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
CID 113289855
N-[2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethyl]cyclopropanamine
CID 115337427
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 115337254
ethyl 4-amino-2-(3-ethylcyclopentyl)-6-methylpyrimidine-5-carboxylate
CID 116647833
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
4-amino-2-cyclobutyl-6-methylpyrimidine-5-carboxylic acid
CID 116647337

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate (CID 116647503) is methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(C2CCS(=O)(=O)C2)nc1N.
What is the InChIKey of methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is PLUCVYFGUXJVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-6-8(11(15)18-2)9(12)14-10(13-6)7-3-4-19(16,17)5-7/h7H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate?
methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 116647503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).