Butanedioic acid;N-pyrimidin-4-ylformamide

C₉H₁₁N₃O₅ — CID 174972821

About Butanedioic acid;N-pyrimidin-4-ylformamide

Butanedioic acid;N-pyrimidin-4-ylformamide (PubChem CID 174972821) has the molecular formula C₉H₁₁N₃O₅ and a molecular weight of 241.20 g/mol. Its IUPAC name is butanedioic acid;N-pyrimidin-4-ylformamide.

Molecular Properties

• Compound Name: Butanedioic acid;N-pyrimidin-4-ylformamide
• PubChem CID: 174972821
• Molecular Formula: C₉H₁₁N₃O₅
• Molecular Weight: 241.20 g/mol
• Exact Mass: 241.07
• IUPAC Name: butanedioic acid;N-pyrimidin-4-ylformamide
• SMILES: O=C(O)CCC(=O)O.O=CNc1ccncn1
• InChI: InChI=1S/C5H5N3O.C4H6O4/c9-4-8-5-1-2-6-3-7-5;5-3(6)1-2-4(7)8/h1-4H,(H,6,7,8,9);1-2H2,(H,5,6)(H,7,8)
• InChIKey: IEWPZZWKHSIAQL-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 129.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.20
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butanedioic acid;N-pyrimidin-4-ylformamide?

The IUPAC name of Butanedioic acid;N-pyrimidin-4-ylformamide (CID 174972821) is butanedioic acid;N-pyrimidin-4-ylformamide.

What is the SMILES notation for Butanedioic acid;N-pyrimidin-4-ylformamide?

The canonical SMILES for Butanedioic acid;N-pyrimidin-4-ylformamide is O=C(O)CCC(=O)O.O=CNc1ccncn1.

What is the InChIKey of Butanedioic acid;N-pyrimidin-4-ylformamide?

The InChIKey is IEWPZZWKHSIAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O.C4H6O4/c9-4-8-5-1-2-6-3-7-5;5-3(6)1-2-4(7)8/h1-4H,(H,6,7,8,9);1-2H2,(H,5,6)(H,7,8).

What are the key properties of Butanedioic acid;N-pyrimidin-4-ylformamide?

Butanedioic acid;N-pyrimidin-4-ylformamide has a molecular weight of 241.20 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Butanedioic acid;N-pyrimidin-4-ylformamide is sourced from PubChem (CID 174972821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174972821 — identifiers, structure, computed properties (public domain)

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