butanedioic acid;N-pyrimidin-4-ylformamide

C9H11N3O5 — CID 174972821

IUPACbutanedioic acid;N-pyrimidin-4-ylformamide
SMILESO=C(O)CCC(=O)O.O=CNc1ccncn1
InChIInChI=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)
InChIKeyIEWPZZWKHSIAQL-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.02
Rot. Bonds5

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 Namebutanedioic acid;N-pyrimidin-4-ylformamide
PubChem CID174972821
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Namebutanedioic acid;N-pyrimidin-4-ylformamide
SMILESO=C(O)CCC(=O)O.O=CNc1ccncn1
InChIInChI=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)
InChIKeyIEWPZZWKHSIAQL-UHFFFAOYSA-N
XLogP-0.02
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).