2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile

C16H17N3OS — CID 33228179

IUPAC2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCCOc2ccccc2C)n1
InChIInChI=1S/C16H17N3OS/c1-11-6-4-5-7-15(11)20-8-9-21-16-14(10-17)12(2)18-13(3)19-16/h4-7H,8-9H2,1-3H3
InChIKeyIGNSFWDHQXORPK-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.44
Rot. Bonds5

About 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile

2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 33228179) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID33228179
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1nc(C)c(C#N)c(SCCOc2ccccc2C)n1
InChIInChI=1S/C16H17N3OS/c1-11-6-4-5-7-15(11)20-8-9-21-16-14(10-17)12(2)18-13(3)19-16/h4-7H,8-9H2,1-3H3
InChIKeyIGNSFWDHQXORPK-UHFFFAOYSA-N
XLogP3.44
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-[2-(4-propoxyphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55531425
2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 87023821
4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
CID 33227519
4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 24631102
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
CID 112774810
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55530904
2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47095941
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
2,4-dimethyl-6-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 78902507

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile (CID 33228179) is 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile is Cc1nc(C)c(C#N)c(SCCOc2ccccc2C)n1.
What is the InChIKey of 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is IGNSFWDHQXORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-6-4-5-7-15(11)20-8-9-21-16-14(10-17)12(2)18-13(3)19-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile?
2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2-(2-methylphenoxy)ethylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 33228179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).