4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C23H22N4OS — CID 172871588

IUPAC4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(Nc2ccc(C(C)=O)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C23H22N4OS/c1-3-4-14-29-23-26-21(18-8-6-5-7-9-18)20(15-24)22(27-23)25-19-12-10-17(11-13-19)16(2)28/h5-13H,3-4,14H2,1-2H3,(H,25,26,27)
InChIKeyQBQZRKJOAKDZNH-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.85
Rot. Bonds8

About 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 172871588) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID172871588
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(Nc2ccc(C(C)=O)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C23H22N4OS/c1-3-4-14-29-23-26-21(18-8-6-5-7-9-18)20(15-24)22(27-23)25-19-12-10-17(11-13-19)16(2)28/h5-13H,3-4,14H2,1-2H3,(H,25,26,27)
InChIKeyQBQZRKJOAKDZNH-UHFFFAOYSA-N
XLogP5.85
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-acetylanilino)-2-butylsulfanyl-6-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 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 172871588) is 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CCCCSc1nc(Nc2ccc(C(C)=O)cc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is QBQZRKJOAKDZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-4-14-29-23-26-21(18-8-6-5-7-9-18)20(15-24)22(27-23)25-19-12-10-17(11-13-19)16(2)28/h5-13H,3-4,14H2,1-2H3,(H,25,26,27).
What are the key properties of 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 402.52 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylanilino)-2-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 172871588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).