ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate

C14H13N3O6 — CID 16654011

IUPACethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H13N3O6/c1-2-23-13(21)7-4-3-5-8(6-7)15-10(18)9-11(19)16-14(22)17-12(9)20/h3-6H,2H2,1H3,(H,15,18)(H3,16,17,19,20,22)
InChIKeyBZNDEFJMUGRRQS-UHFFFAOYSA-N
MW319.27 g/mol
LogP0.20
Rot. Bonds4

About ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate

ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate (PubChem CID 16654011) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate
PubChem CID16654011
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Nameethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H13N3O6/c1-2-23-13(21)7-4-3-5-8(6-7)15-10(18)9-11(19)16-14(22)17-12(9)20/h3-6H,2H2,1H3,(H,15,18)(H3,16,17,19,20,22)
InChIKeyBZNDEFJMUGRRQS-UHFFFAOYSA-N
XLogP0.20
TPSA141.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate (CID 16654011) is ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate?
The InChIKey is BZNDEFJMUGRRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-2-23-13(21)7-4-3-5-8(6-7)15-10(18)9-11(19)16-14(22)17-12(9)20/h3-6H,2H2,1H3,(H,15,18)(H3,16,17,19,20,22).
What are the key properties of ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate?
ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate has a molecular weight of 319.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 16654011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).