dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate

C15H14N4O4 — CID 12764724

IUPACdimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ccnc(-c2cccnc2)n1)C(=O)OC
InChIInChI=1S/C15H14N4O4/c1-22-14(20)11(15(21)23-2)9-18-12-5-7-17-13(19-12)10-4-3-6-16-8-10/h3-9H,1-2H3,(H,17,18,19)
InChIKeyILSGCQGOZUPZRL-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.18
Rot. Bonds5

About dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate

dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate (PubChem CID 12764724) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
PubChem CID12764724
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Namedimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ccnc(-c2cccnc2)n1)C(=O)OC
InChIInChI=1S/C15H14N4O4/c1-22-14(20)11(15(21)23-2)9-18-12-5-7-17-13(19-12)10-4-3-6-16-8-10/h3-9H,1-2H3,(H,17,18,19)
InChIKeyILSGCQGOZUPZRL-UHFFFAOYSA-N
XLogP1.18
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate (CID 12764724) is dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate is COC(=O)C(=CNc1ccnc(-c2cccnc2)n1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
The InChIKey is ILSGCQGOZUPZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-22-14(20)11(15(21)23-2)9-18-12-5-7-17-13(19-12)10-4-3-6-16-8-10/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate?
dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate has a molecular weight of 314.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12764724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).