4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C18H14N4OS — CID 7718744

IUPAC4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2ccc(O)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C18H14N4OS/c1-24-18-21-16(12-5-3-2-4-6-12)15(11-19)17(22-18)20-13-7-9-14(23)10-8-13/h2-10,23H,1H3,(H,20,21,22)
InChIKeyRJZYRZSDQGPZSD-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.19
Rot. Bonds4

About 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 7718744) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID7718744
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2ccc(O)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C18H14N4OS/c1-24-18-21-16(12-5-3-2-4-6-12)15(11-19)17(22-18)20-13-7-9-14(23)10-8-13/h2-10,23H,1H3,(H,20,21,22)
InChIKeyRJZYRZSDQGPZSD-UHFFFAOYSA-N
XLogP4.19
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7747024
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
CID 7718754
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
CID 118733311
2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
CID 159089676

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 7718744) is 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CSc1nc(Nc2ccc(O)cc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is RJZYRZSDQGPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-24-18-21-16(12-5-3-2-4-6-12)15(11-19)17(22-18)20-13-7-9-14(23)10-8-13/h2-10,23H,1H3,(H,20,21,22).
What are the key properties of 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 334.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 7718744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).