4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile

C19H17N5OS — CID 166642744

IUPAC4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2nc(SC)nc(-c3cccc(N)c3)c2C#N)cc1
InChIInChI=1S/C19H17N5OS/c1-25-15-8-6-14(7-9-15)22-18-16(11-20)17(23-19(24-18)26-2)12-4-3-5-13(21)10-12/h3-10H,21H2,1-2H3,(H,22,23,24)
InChIKeyOVTASJBPUZDRKR-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.07
Rot. Bonds5

About 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile

4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 166642744) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID166642744
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2nc(SC)nc(-c3cccc(N)c3)c2C#N)cc1
InChIInChI=1S/C19H17N5OS/c1-25-15-8-6-14(7-9-15)22-18-16(11-20)17(23-19(24-18)26-2)12-4-3-5-13(21)10-12/h3-10H,21H2,1-2H3,(H,22,23,24)
InChIKeyOVTASJBPUZDRKR-UHFFFAOYSA-N
XLogP4.07
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997615
4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997571
4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
CID 171989712
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
CID 7718754
2-(4-methoxyanilino)-4,6-diphenylpyridine-3-carbonitrile
CID 3360693
4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 14579964
3-N-(4-methoxyphenyl)benzene-1,3-diamine
CID 22486418
2-amino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
CID 163196347

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 166642744) is 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile is COc1ccc(Nc2nc(SC)nc(-c3cccc(N)c3)c2C#N)cc1.
What is the InChIKey of 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is OVTASJBPUZDRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-25-15-8-6-14(7-9-15)22-18-16(11-20)17(23-19(24-18)26-2)12-4-3-5-13(21)10-12/h3-10H,21H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 363.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 166642744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).