(E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile

C12H9N5 — CID 21315602

IUPAC(E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile
SMILESN#C/C=C/Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C12H9N5/c13-5-1-6-15-11-4-9-16-12(17-11)10-2-7-14-8-3-10/h1-4,6-9H,(H,15,16,17)/b6-1+
InChIKeyDTQMAFSPCOWGQQ-LZCJLJQNSA-N
MW223.24 g/mol
LogP1.99
Rot. Bonds3

About (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile

(E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile (PubChem CID 21315602) has the molecular formula C12H9N5 and a molecular weight of 223.24 g/mol. Its IUPAC name is (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile
PubChem CID21315602
Molecular FormulaC12H9N5
Molecular Weight223.24 g/mol
Exact Mass223.09
IUPAC Name(E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile
SMILESN#C/C=C/Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C12H9N5/c13-5-1-6-15-11-4-9-16-12(17-11)10-2-7-14-8-3-10/h1-4,6-9H,(H,15,16,17)/b6-1+
InChIKeyDTQMAFSPCOWGQQ-LZCJLJQNSA-N
XLogP1.99
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile?
The IUPAC name of (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile (CID 21315602) is (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile is N#C/C=C/Nc1ccnc(-c2ccncc2)n1.
What is the InChIKey of (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile?
The InChIKey is DTQMAFSPCOWGQQ-LZCJLJQNSA-N. The full InChI is InChI=1S/C12H9N5/c13-5-1-6-15-11-4-9-16-12(17-11)10-2-7-14-8-3-10/h1-4,6-9H,(H,15,16,17)/b6-1+.
What are the key properties of (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile?
(E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile has a molecular weight of 223.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 21315602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).