diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid

C18H22N4O7S — CID 12764726

IUPACdiethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid
SMILESCCOC(=O)C(=CNc1ccnc(-c2ccccn2)n1)C(=O)OCC.CS(=O)(=O)O
InChIInChI=1S/C17H18N4O4.CH4O3S/c1-3-24-16(22)12(17(23)25-4-2)11-20-14-8-10-19-15(21-14)13-7-5-6-9-18-13;1-5(2,3)4/h5-11H,3-4H2,1-2H3,(H,19,20,21);1H3,(H,2,3,4)
InChIKeyJJFYLYBJEVBKSO-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.46
Rot. Bonds7

About diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid

diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid (PubChem CID 12764726) has the molecular formula C18H22N4O7S and a molecular weight of 438.46 g/mol. Its IUPAC name is diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid.

Molecular Properties

Compound Namediethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid
PubChem CID12764726
Molecular FormulaC18H22N4O7S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Namediethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid
SMILESCCOC(=O)C(=CNc1ccnc(-c2ccccn2)n1)C(=O)OCC.CS(=O)(=O)O
InChIInChI=1S/C17H18N4O4.CH4O3S/c1-3-24-16(22)12(17(23)25-4-2)11-20-14-8-10-19-15(21-14)13-7-5-6-9-18-13;1-5(2,3)4/h5-11H,3-4H2,1-2H3,(H,19,20,21);1H3,(H,2,3,4)
InChIKeyJJFYLYBJEVBKSO-UHFFFAOYSA-N
XLogP1.46
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid?
The IUPAC name of diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid (CID 12764726) is diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid.
What is the SMILES notation for diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid?
The canonical SMILES for diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid is CCOC(=O)C(=CNc1ccnc(-c2ccccn2)n1)C(=O)OCC.CS(=O)(=O)O.
What is the InChIKey of diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid?
The InChIKey is JJFYLYBJEVBKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4.CH4O3S/c1-3-24-16(22)12(17(23)25-4-2)11-20-14-8-10-19-15(21-14)13-7-5-6-9-18-13;1-5(2,3)4/h5-11H,3-4H2,1-2H3,(H,19,20,21);1H3,(H,2,3,4).
What are the key properties of diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid?
diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid has a molecular weight of 438.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-pyridin-2-ylpyrimidin-4-yl)amino]methylidene]propanedioate;methanesulfonic acid is sourced from PubChem (CID 12764726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).