methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate

C17H21N3O6S — CID 4121127

IUPACmethyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate
SMILESCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O6S/c1-10(2)12-5-7-13(8-6-12)20(9-14(21)26-4)27(24,25)15-11(3)18-17(23)19-16(15)22/h5-8,10H,9H2,1-4H3,(H2,18,19,22,23)
InChIKeyXMYVIEOBSCJAPM-UHFFFAOYSA-N
MW395.44 g/mol
LogP0.86
Rot. Bonds6

About methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate

methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate (PubChem CID 4121127) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate
PubChem CID4121127
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate
SMILESCOC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O6S/c1-10(2)12-5-7-13(8-6-12)20(9-14(21)26-4)27(24,25)15-11(3)18-17(23)19-16(15)22/h5-8,10H,9H2,1-4H3,(H2,18,19,22,23)
InChIKeyXMYVIEOBSCJAPM-UHFFFAOYSA-N
XLogP0.86
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate?
The IUPAC name of methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate (CID 4121127) is methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate.
What is the SMILES notation for methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate?
The canonical SMILES for methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate is COC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate?
The InChIKey is XMYVIEOBSCJAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-10(2)12-5-7-13(8-6-12)20(9-14(21)26-4)27(24,25)15-11(3)18-17(23)19-16(15)22/h5-8,10H,9H2,1-4H3,(H2,18,19,22,23).
What are the key properties of methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate?
methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate has a molecular weight of 395.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-4-propan-2-ylanilino]acetate is sourced from PubChem (CID 4121127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).