dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate

C10H11N3O6 — CID 71299799

IUPACdimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)C=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C10H11N3O6/c1-18-7(14)3-5(9(16)19-2)12-6-4-11-10(17)13-8(6)15/h3-4,12H,1-2H3,(H2,11,13,15,17)
InChIKeyVAOSHIBRYOHCAY-UHFFFAOYSA-N
MW269.21 g/mol
LogP-1.29
Rot. Bonds4

About dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate

dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate (PubChem CID 71299799) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate
PubChem CID71299799
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Namedimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)C=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C10H11N3O6/c1-18-7(14)3-5(9(16)19-2)12-6-4-11-10(17)13-8(6)15/h3-4,12H,1-2H3,(H2,11,13,15,17)
InChIKeyVAOSHIBRYOHCAY-UHFFFAOYSA-N
XLogP-1.29
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate (CID 71299799) is dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate is COC(=O)C=C(Nc1c[nH]c(=O)[nH]c1=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate?
The InChIKey is VAOSHIBRYOHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-18-7(14)3-5(9(16)19-2)12-6-4-11-10(17)13-8(6)15/h3-4,12H,1-2H3,(H2,11,13,15,17).
What are the key properties of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate?
dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate has a molecular weight of 269.21 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 71299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).