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

C25H20N6O — CID 139234295

IUPAC2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(N)N(c2ccc(O)cc2)C(Nc2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C25H20N6O/c26-16-18(17-27)23-15-24(28)31(21-11-13-22(32)14-12-21)25(30-23,19-7-3-1-4-8-19)29-20-9-5-2-6-10-20/h1-15,29-30,32H,28H2
InChIKeyQUOBJRDLSAQEEF-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.83
Rot. Bonds4

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

2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile (PubChem CID 139234295) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
PubChem CID139234295
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=C(N)N(c2ccc(O)cc2)C(Nc2ccccc2)(c2ccccc2)N1
InChIInChI=1S/C25H20N6O/c26-16-18(17-27)23-15-24(28)31(21-11-13-22(32)14-12-21)25(30-23,19-7-3-1-4-8-19)29-20-9-5-2-6-10-20/h1-15,29-30,32H,28H2
InChIKeyQUOBJRDLSAQEEF-UHFFFAOYSA-N
XLogP3.83
TPSA121.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phenol, p-(dibenzylamino)-
CID 81978
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-4-hydroxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11048458
4-benzyl-N-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 68341722
1-[2-[(4-Benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-4-hydroxyphenyl]-3-(3-cyanophenyl)urea iodide
CID 11103844
Urea derivative, 14
CID 57339943
US9205085, Msx-179
CID 23471198
2-[4-[(4-Hydroxyanilino)methyl]phenyl]benzonitrile
CID 127048657
Cambridge id 5941116
CID 705490
1-(4-Butylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 2621232
2-[4-amino-2-anilino-3-(4-methoxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile
CID 139234296
1-(4-Hydroxyphenyl)-3-(3-methylphenyl)urea
CID 3259854
1-(4-Hydroxyphenyl)-3-(4-methylphenyl)urea
CID 14545052

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
The IUPAC name of 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile (CID 139234295) is 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(N)N(c2ccc(O)cc2)C(Nc2ccccc2)(c2ccccc2)N1.
What is the InChIKey of 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
The InChIKey is QUOBJRDLSAQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O/c26-16-18(17-27)23-15-24(28)31(21-11-13-22(32)14-12-21)25(30-23,19-7-3-1-4-8-19)29-20-9-5-2-6-10-20/h1-15,29-30,32H,28H2.
What are the key properties of 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile?
2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile has a molecular weight of 420.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-anilino-3-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]propanedinitrile is sourced from PubChem (CID 139234295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).