2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid

C13H9N5O2 — CID 70602242

IUPAC2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid
SMILESN#CC(=CNc1ccnc(-c2ccncc2)n1)C(=O)O
InChIInChI=1S/C13H9N5O2/c14-7-10(13(19)20)8-17-11-3-6-16-12(18-11)9-1-4-15-5-2-9/h1-6,8H,(H,19,20)(H,16,17,18)
InChIKeyCLSISMYARFKBBR-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.44
Rot. Bonds4

About 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid

2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid (PubChem CID 70602242) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid
PubChem CID70602242
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid
SMILESN#CC(=CNc1ccnc(-c2ccncc2)n1)C(=O)O
InChIInChI=1S/C13H9N5O2/c14-7-10(13(19)20)8-17-11-3-6-16-12(18-11)9-1-4-15-5-2-9/h1-6,8H,(H,19,20)(H,16,17,18)
InChIKeyCLSISMYARFKBBR-UHFFFAOYSA-N
XLogP1.44
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid (CID 70602242) is 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid is N#CC(=CNc1ccnc(-c2ccncc2)n1)C(=O)O.
What is the InChIKey of 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid?
The InChIKey is CLSISMYARFKBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c14-7-10(13(19)20)8-17-11-3-6-16-12(18-11)9-1-4-15-5-2-9/h1-6,8H,(H,19,20)(H,16,17,18).
What are the key properties of 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid?
2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid has a molecular weight of 267.25 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 70602242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).