methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate

C16H19N3O6S — CID 4110619

IUPACmethyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate
SMILESCOC(=O)C(C)N(c1ccc(C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O6S/c1-9-5-7-12(8-6-9)19(11(3)15(21)25-4)26(23,24)13-10(2)17-16(22)18-14(13)20/h5-8,11H,1-4H3,(H2,17,18,20,22)
InChIKeyPELOIEXKIMSFTF-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.44
Rot. Bonds5

About methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate

methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate (PubChem CID 4110619) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate
PubChem CID4110619
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Namemethyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate
SMILESCOC(=O)C(C)N(c1ccc(C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H19N3O6S/c1-9-5-7-12(8-6-9)19(11(3)15(21)25-4)26(23,24)13-10(2)17-16(22)18-14(13)20/h5-8,11H,1-4H3,(H2,17,18,20,22)
InChIKeyPELOIEXKIMSFTF-UHFFFAOYSA-N
XLogP0.44
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate?
The IUPAC name of methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate (CID 4110619) is methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate.
What is the SMILES notation for methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate?
The canonical SMILES for methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate is COC(=O)C(C)N(c1ccc(C)cc1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate?
The InChIKey is PELOIEXKIMSFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-9-5-7-12(8-6-9)19(11(3)15(21)25-4)26(23,24)13-10(2)17-16(22)18-14(13)20/h5-8,11H,1-4H3,(H2,17,18,20,22).
What are the key properties of methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate?
methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate has a molecular weight of 381.41 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]anilino]propanoate is sourced from PubChem (CID 4110619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).