2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile

C16H17N3OS — CID 62305822

IUPAC2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
SMILESCc1cc(C)nc(SCCCOc2ccccc2C#N)n1
InChIInChI=1S/C16H17N3OS/c1-12-10-13(2)19-16(18-12)21-9-5-8-20-15-7-4-3-6-14(15)11-17/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyNXNKIGAICOLKAT-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.53
Rot. Bonds6

About 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile

2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile (PubChem CID 62305822) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
PubChem CID62305822
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
SMILESCc1cc(C)nc(SCCCOc2ccccc2C#N)n1
InChIInChI=1S/C16H17N3OS/c1-12-10-13(2)19-16(18-12)21-9-5-8-20-15-7-4-3-6-14(15)11-17/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyNXNKIGAICOLKAT-UHFFFAOYSA-N
XLogP3.53
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile 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

2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087
2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 106922528
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
2-[3-(3,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290124
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
CID 63696759
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
2-[3-(3-methoxypropylsulfanyl)propoxy]benzonitrile
CID 63856464
2-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290130
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948
2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
CID 43289636
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile (CID 62305822) is 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile is Cc1cc(C)nc(SCCCOc2ccccc2C#N)n1.
What is the InChIKey of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The InChIKey is NXNKIGAICOLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-10-13(2)19-16(18-12)21-9-5-8-20-15-7-4-3-6-14(15)11-17/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 62305822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).