2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile

C15H11N5 — CID 168542375

IUPAC2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
SMILESCc1nccc(-c2cccc(NC=C(C#N)C#N)c2)n1
InChIInChI=1S/C15H11N5/c1-11-18-6-5-15(20-11)13-3-2-4-14(7-13)19-10-12(8-16)9-17/h2-7,10,19H,1H3
InChIKeyRRWPUDJWYPBWPL-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.79
Rot. Bonds3

About 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile

2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile (PubChem CID 168542375) has the molecular formula C15H11N5 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
PubChem CID168542375
Molecular FormulaC15H11N5
Molecular Weight261.29 g/mol
Exact Mass261.10
IUPAC Name2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile
SMILESCc1nccc(-c2cccc(NC=C(C#N)C#N)c2)n1
InChIInChI=1S/C15H11N5/c1-11-18-6-5-15(20-11)13-3-2-4-14(7-13)19-10-12(8-16)9-17/h2-7,10,19H,1H3
InChIKeyRRWPUDJWYPBWPL-UHFFFAOYSA-N
XLogP2.79
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.79
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 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile (CID 168542375) is 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile is Cc1nccc(-c2cccc(NC=C(C#N)C#N)c2)n1.
What is the InChIKey of 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile?
The InChIKey is RRWPUDJWYPBWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5/c1-11-18-6-5-15(20-11)13-3-2-4-14(7-13)19-10-12(8-16)9-17/h2-7,10,19H,1H3.
What are the key properties of 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile?
2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile has a molecular weight of 261.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpyrimidin-4-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).