2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile

C21H20N4O — CID 18516887

IUPAC2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O/c1-2-3-13-26-19-11-9-18(10-12-19)24-21-23-15-17(14-22)20(25-21)16-7-5-4-6-8-16/h4-12,15H,2-3,13H2,1H3,(H,23,24,25)
InChIKeyBTJWTDRZXXNXGK-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.94
Rot. Bonds7

About 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile

2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile (PubChem CID 18516887) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile
PubChem CID18516887
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile
SMILESCCCCOc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H20N4O/c1-2-3-13-26-19-11-9-18(10-12-19)24-21-23-15-17(14-22)20(25-21)16-7-5-4-6-8-16/h4-12,15H,2-3,13H2,1H3,(H,23,24,25)
InChIKeyBTJWTDRZXXNXGK-UHFFFAOYSA-N
XLogP4.94
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile (CID 18516887) is 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile is CCCCOc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile?
The InChIKey is BTJWTDRZXXNXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-2-3-13-26-19-11-9-18(10-12-19)24-21-23-15-17(14-22)20(25-21)16-7-5-4-6-8-16/h4-12,15H,2-3,13H2,1H3,(H,23,24,25).
What are the key properties of 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile?
2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18516887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).