dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate

C15H13N3O7 — CID 2289598

IUPACdimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)cc(C(=O)OC)c1
InChIInChI=1S/C15H13N3O7/c1-24-13(21)7-3-8(14(22)25-2)5-9(4-7)16-6-10-11(19)17-15(23)18-12(10)20/h3-6H,1-2H3,(H3,17,18,19,20,23)/b16-6+
InChIKeyHMUCWQVLQRSSAS-OMCISZLKSA-N
MW347.28 g/mol
LogP0.09
Rot. Bonds4

About dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate

dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate (PubChem CID 2289598) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
PubChem CID2289598
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Namedimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)cc(C(=O)OC)c1
InChIInChI=1S/C15H13N3O7/c1-24-13(21)7-3-8(14(22)25-2)5-9(4-7)16-6-10-11(19)17-15(23)18-12(10)20/h3-6H,1-2H3,(H3,17,18,19,20,23)/b16-6+
InChIKeyHMUCWQVLQRSSAS-OMCISZLKSA-N
XLogP0.09
TPSA150.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate (CID 2289598) is dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=C/c2c(O)[nH]c(=O)[nH]c2=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate?
The InChIKey is HMUCWQVLQRSSAS-OMCISZLKSA-N. The full InChI is InChI=1S/C15H13N3O7/c1-24-13(21)7-3-8(14(22)25-2)5-9(4-7)16-6-10-11(19)17-15(23)18-12(10)20/h3-6H,1-2H3,(H3,17,18,19,20,23)/b16-6+.
What are the key properties of dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate has a molecular weight of 347.28 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2289598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).