4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile

C16H18N4S — CID 7747033

IUPAC4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
SMILESCCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C16H18N4S/c1-4-9-18-15-13(10-17)14(19-16(20-15)21-3)12-7-5-11(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeySJHNQSWIZHTVSY-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds5

About 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile

4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile (PubChem CID 7747033) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
PubChem CID7747033
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
SMILESCCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N
InChIInChI=1S/C16H18N4S/c1-4-9-18-15-13(10-17)14(19-16(20-15)21-3)12-7-5-11(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,19,20)
InChIKeySJHNQSWIZHTVSY-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-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

Related Compounds

4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
2-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl 3-methylbenzoate
CID 9123224
4-(4-methylphenyl)-2-methylsulfanyl-6-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carbonitrile
CID 7747037
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
CID 7718754
4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 20997604
4-(4-tert-butylphenyl)-2-methylsulfanyl-6-(propan-2-ylamino)pyrimidine-5-carbonitrile
CID 20997565
4-[[(2S)-butan-2-yl]amino]-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7747024
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 2767509
4-(2,5-dimethoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997615
4-(4-tert-butylphenyl)-2,6-bis(methylsulfanyl)pyrimidine-5-carbonitrile
CID 2819208
4-[2-hydroxyethyl(methyl)amino]-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997640

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile (CID 7747033) is 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile is CCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N.
What is the InChIKey of 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile?
The InChIKey is SJHNQSWIZHTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-4-9-18-15-13(10-17)14(19-16(20-15)21-3)12-7-5-11(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile?
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile has a molecular weight of 298.42 g/mol, XLogP of 3.87, 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-(propylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 7747033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).