2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile

C16H18N4S — CID 116693277

IUPAC2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
SMILESCc1cc(C)nc(SCCC(N)(C#N)c2ccccc2)n1
InChIInChI=1S/C16H18N4S/c1-12-10-13(2)20-15(19-12)21-9-8-16(18,11-17)14-6-4-3-5-7-14/h3-7,10H,8-9,18H2,1-2H3
InChIKeyCGABHFCMAYBGIL-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.95
Rot. Bonds5

About 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile

2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile (PubChem CID 116693277) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
PubChem CID116693277
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
SMILESCc1cc(C)nc(SCCC(N)(C#N)c2ccccc2)n1
InChIInChI=1S/C16H18N4S/c1-12-10-13(2)20-15(19-12)21-9-8-16(18,11-17)14-6-4-3-5-7-14/h3-7,10H,8-9,18H2,1-2H3
InChIKeyCGABHFCMAYBGIL-UHFFFAOYSA-N
XLogP2.95
TPSA75.59 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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile (CID 116693277) is 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile is Cc1cc(C)nc(SCCC(N)(C#N)c2ccccc2)n1.
What is the InChIKey of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile?
The InChIKey is CGABHFCMAYBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-10-13(2)20-15(19-12)21-9-8-16(18,11-17)14-6-4-3-5-7-14/h3-7,10H,8-9,18H2,1-2H3.
What are the key properties of 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile?
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile has a molecular weight of 298.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile is sourced from PubChem (CID 116693277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).