4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

C16H14F3N3S — CID 24875574

IUPAC4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C16H14F3N3S/c1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h4-7H,1-3H3,(H,20,21,22)
InChIKeyAKWNWDXEDOKBOH-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.98
Rot. Bonds2

About 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 24875574) has the molecular formula C16H14F3N3S and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID24875574
Molecular FormulaC16H14F3N3S
Molecular Weight337.37 g/mol
Exact Mass337.09
IUPAC Name4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C16H14F3N3S/c1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h4-7H,1-3H3,(H,20,21,22)
InChIKeyAKWNWDXEDOKBOH-UHFFFAOYSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 24875574) is 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AKWNWDXEDOKBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3S/c1-8-4-5-10(9(2)6-8)13-12-11(16(17,18)19)7-20-14(12)22-15(21-13)23-3/h4-7H,1-3H3,(H,20,21,22).
What are the key properties of 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 337.37 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 24875574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).