ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate

C15H18N4O6S — CID 16654009

IUPACethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C15H18N4O6S/c1-4-25-14(21)9-5-7-10(8-6-9)17-26(23,24)11-12(16)18(2)15(22)19(3)13(11)20/h5-8,17H,4,16H2,1-3H3
InChIKeyYZZZNFOAGQGERC-UHFFFAOYSA-N
MW382.40 g/mol
LogP-0.36
Rot. Bonds5

About ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate

ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate (PubChem CID 16654009) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
PubChem CID16654009
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Nameethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C15H18N4O6S/c1-4-25-14(21)9-5-7-10(8-6-9)17-26(23,24)11-12(16)18(2)15(22)19(3)13(11)20/h5-8,17H,4,16H2,1-3H3
InChIKeyYZZZNFOAGQGERC-UHFFFAOYSA-N
XLogP-0.36
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate (CID 16654009) is ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
The InChIKey is YZZZNFOAGQGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-4-25-14(21)9-5-7-10(8-6-9)17-26(23,24)11-12(16)18(2)15(22)19(3)13(11)20/h5-8,17H,4,16H2,1-3H3.
What are the key properties of ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate?
ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate has a molecular weight of 382.40 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 16654009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).