2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile

C26H22N6O — CID 139234296

IUPAC2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
SMILESCOc1ccc(N2C(N)=CC(=C(C#N)C#N)NC2(Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22N6O/c1-33-23-14-12-22(13-15-23)32-25(29)16-24(19(17-27)18-28)31-26(32,20-8-4-2-5-9-20)30-21-10-6-3-7-11-21/h2-16,30-31H,29H2,1H3
InChIKeyJETOBLSVGQZIQW-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile

2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile (PubChem CID 139234296) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
PubChem CID139234296
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
SMILESCOc1ccc(N2C(N)=CC(=C(C#N)C#N)NC2(Nc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22N6O/c1-33-23-14-12-22(13-15-23)32-25(29)16-24(19(17-27)18-28)31-26(32,20-8-4-2-5-9-20)30-21-10-6-3-7-11-21/h2-16,30-31H,29H2,1H3
InChIKeyJETOBLSVGQZIQW-UHFFFAOYSA-N
XLogP4.13
TPSA110.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
The IUPAC name of 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile (CID 139234296) is 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile is COc1ccc(N2C(N)=CC(=C(C#N)C#N)NC2(Nc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
The InChIKey is JETOBLSVGQZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-33-23-14-12-22(13-15-23)32-25(29)16-24(19(17-27)18-28)31-26(32,20-8-4-2-5-9-20)30-21-10-6-3-7-11-21/h2-16,30-31H,29H2,1H3.
What are the key properties of 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile has a molecular weight of 434.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile is sourced from PubChem (CID 139234296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).