4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile

C21H20N4S — CID 7747037

IUPAC4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
SMILESCSc1nc(N[C@H](C)c2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H20N4S/c1-14-9-11-17(12-10-14)19-18(13-22)20(25-21(24-19)26-3)23-15(2)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyWZYNQGBIPAIJMA-OAHLLOKOSA-N
MW360.49 g/mol
LogP5.22
Rot. Bonds5

About 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile

4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 7747037) has the molecular formula C21H20N4S and a molecular weight of 360.49 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
PubChem CID7747037
Molecular FormulaC21H20N4S
Molecular Weight360.49 g/mol
Exact Mass360.14
IUPAC Name4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
SMILESCSc1nc(N[C@H](C)c2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1
InChIInChI=1S/C21H20N4S/c1-14-9-11-17(12-10-14)19-18(13-22)20(25-21(24-19)26-3)23-15(2)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyWZYNQGBIPAIJMA-OAHLLOKOSA-N
XLogP5.22
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7747024
4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
CID 20997565
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 2767509
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997615
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
CID 7718754
2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
CID 9123224

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile (CID 7747037) is 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile is CSc1nc(N[C@H](C)c2ccccc2)c(C#N)c(-c2ccc(C)cc2)n1.
What is the InChIKey of 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WZYNQGBIPAIJMA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N4S/c1-14-9-11-17(12-10-14)19-18(13-22)20(25-21(24-19)26-3)23-15(2)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile?
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 360.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 7747037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).