2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile

C14H10N4 — CID 15372801

IUPAC2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)N=C(c2ccccc2)N1
InChIInChI=1S/C14H10N4/c1-10-7-13(12(8-15)9-16)18-14(17-10)11-5-3-2-4-6-11/h2-7H,1H3,(H,17,18)
InChIKeyXPZHIMFOEAIONH-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.24
Rot. Bonds1

About 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile

2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile (PubChem CID 15372801) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile
PubChem CID15372801
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)N=C(c2ccccc2)N1
InChIInChI=1S/C14H10N4/c1-10-7-13(12(8-15)9-16)18-14(17-10)11-5-3-2-4-6-11/h2-7H,1H3,(H,17,18)
InChIKeyXPZHIMFOEAIONH-UHFFFAOYSA-N
XLogP2.24
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile?
The IUPAC name of 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile (CID 15372801) is 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)N=C(c2ccccc2)N1.
What is the InChIKey of 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile?
The InChIKey is XPZHIMFOEAIONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4/c1-10-7-13(12(8-15)9-16)18-14(17-10)11-5-3-2-4-6-11/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile?
2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile has a molecular weight of 234.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-phenyl-1H-pyrimidin-4-ylidene)propanedinitrile is sourced from PubChem (CID 15372801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).