dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate

C10H11N3O6 — CID 90777870

IUPACdimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate
SMILESCOC(=O)C/C(=N\c1c[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/h4H,3H2,1-2H3,(H2,11,13,15,17)/b12-5+
InChIKeyGXMVDCLPAAVOIB-LFYBBSHMSA-N
MW269.21 g/mol
LogP-1.13
Rot. Bonds4

About dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate

dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate (PubChem CID 90777870) 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)imino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate
PubChem CID90777870
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Namedimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate
SMILESCOC(=O)C/C(=N\c1c[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/h4H,3H2,1-2H3,(H2,11,13,15,17)/b12-5+
InChIKeyGXMVDCLPAAVOIB-LFYBBSHMSA-N
XLogP-1.13
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate?
The IUPAC name of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate (CID 90777870) is dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate.
What is the SMILES notation for dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate?
The canonical SMILES for dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate is COC(=O)C/C(=N\c1c[nH]c(=O)[nH]c1=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate?
The InChIKey is GXMVDCLPAAVOIB-LFYBBSHMSA-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/h4H,3H2,1-2H3,(H2,11,13,15,17)/b12-5+.
What are the key properties of dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate?
dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate has a molecular weight of 269.21 g/mol, XLogP of -1.13, 4 rotatable bonds, 2 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)imino]butanedioate is sourced from PubChem (CID 90777870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).