azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate

C13H17N3O5 — CID 16745849

IUPACazanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
SMILESCOc1ccc(Cc2c([O-])[nH]c(=O)[nH]c2=O)c(OC)c1.[NH4+]
InChIInChI=1S/C13H14N2O5.H3N/c1-19-8-4-3-7(10(6-8)20-2)5-9-11(16)14-13(18)15-12(9)17;/h3-4,6H,5H2,1-2H3,(H3,14,15,16,17,18);1H3
InChIKeyKTPKEMXEGUEOGS-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.12
Rot. Bonds4

About azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate

azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate (PubChem CID 16745849) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate.

Molecular Properties

Compound Nameazanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
PubChem CID16745849
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameazanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
SMILESCOc1ccc(Cc2c([O-])[nH]c(=O)[nH]c2=O)c(OC)c1.[NH4+]
InChIInChI=1S/C13H14N2O5.H3N/c1-19-8-4-3-7(10(6-8)20-2)5-9-11(16)14-13(18)15-12(9)17;/h3-4,6H,5H2,1-2H3,(H3,14,15,16,17,18);1H3
InChIKeyKTPKEMXEGUEOGS-UHFFFAOYSA-N
XLogP0.12
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The IUPAC name of azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate (CID 16745849) is azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate.
What is the SMILES notation for azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The canonical SMILES for azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate is COc1ccc(Cc2c([O-])[nH]c(=O)[nH]c2=O)c(OC)c1.[NH4+].
What is the InChIKey of azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
The InChIKey is KTPKEMXEGUEOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5.H3N/c1-19-8-4-3-7(10(6-8)20-2)5-9-11(16)14-13(18)15-12(9)17;/h3-4,6H,5H2,1-2H3,(H3,14,15,16,17,18);1H3.
What are the key properties of azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate?
azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate has a molecular weight of 295.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate is sourced from PubChem (CID 16745849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).