4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C16H18N4S — CID 7747024

IUPAC4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCC[C@H](C)Nc1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C16H18N4S/c1-4-11(2)18-15-13(10-17)14(19-16(20-15)21-3)12-8-6-5-7-9-12/h5-9,11H,4H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyJEEDFXUNASIJPM-NSHDSACASA-N
MW298.42 g/mol
LogP3.95
Rot. Bonds5

About 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 7747024) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID7747024
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCC[C@H](C)Nc1nc(SC)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C16H18N4S/c1-4-11(2)18-15-13(10-17)14(19-16(20-15)21-3)12-8-6-5-7-9-12/h5-9,11H,4H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyJEEDFXUNASIJPM-NSHDSACASA-N
XLogP3.95
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
CID 20997565
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
CID 159089676
4-[benzyl(ethyl)amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 20997677
4-(N-methylanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 20997564
[[5-cyano-2-(2-methylpropylsulfanyl)-6-phenylpyrimidin-4-yl]amino]urea
CID 162639331
4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 1475537

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 7747024) is 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CC[C@H](C)Nc1nc(SC)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is JEEDFXUNASIJPM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N4S/c1-4-11(2)18-15-13(10-17)14(19-16(20-15)21-3)12-8-6-5-7-9-12/h5-9,11H,4H2,1-3H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 298.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 7747024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).