4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile

C21H20N4S — CID 167713852

IUPAC4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(Nc2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C21H20N4S/c1-15(2)14-26-21-24-19(16-9-5-3-6-10-16)18(13-22)20(25-21)23-17-11-7-4-8-12-17/h3-12,15H,14H2,1-2H3,(H,23,24,25)
InChIKeyKEYTUAKAGIFPJS-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.51
Rot. Bonds6

About 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile

4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 167713852) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
PubChem CID167713852
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(Nc2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C21H20N4S/c1-15(2)14-26-21-24-19(16-9-5-3-6-10-16)18(13-22)20(25-21)23-17-11-7-4-8-12-17/h3-12,15H,14H2,1-2H3,(H,23,24,25)
InChIKeyKEYTUAKAGIFPJS-UHFFFAOYSA-N
XLogP5.51
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-anilino-2-(2-methylpropylsulfanyl)-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-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile (CID 167713852) is 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile is CC(C)CSc1nc(Nc2ccccc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is KEYTUAKAGIFPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S/c1-15(2)14-26-21-24-19(16-9-5-3-6-10-16)18(13-22)20(25-21)23-17-11-7-4-8-12-17/h3-12,15H,14H2,1-2H3,(H,23,24,25).
What are the key properties of 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile?
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 360.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 167713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).