dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate

C17H19N5O4 — CID 2942667

IUPACdimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(N)=Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C17H19N5O4/c1-9-5-10(2)20-17(19-9)22-16(18)21-13-7-11(14(23)25-3)6-12(8-13)15(24)26-4/h5-8H,1-4H3,(H3,18,19,20,21,22)
InChIKeyDLKMZRNTMFEOPH-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.72
Rot. Bonds4

About dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2942667) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate
PubChem CID2942667
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Namedimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(N)=Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C17H19N5O4/c1-9-5-10(2)20-17(19-9)22-16(18)21-13-7-11(14(23)25-3)6-12(8-13)15(24)26-4/h5-8H,1-4H3,(H3,18,19,20,21,22)
InChIKeyDLKMZRNTMFEOPH-UHFFFAOYSA-N
XLogP1.72
TPSA128.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate (CID 2942667) is dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(N)=Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DLKMZRNTMFEOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-9-5-10(2)20-17(19-9)22-16(18)21-13-7-11(14(23)25-3)6-12(8-13)15(24)26-4/h5-8H,1-4H3,(H3,18,19,20,21,22).
What are the key properties of dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2942667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).