4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine

C19H17ClN2S — CID 134950454

IUPAC4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine
SMILESCCc1ccccc1-c1c(Cl)nc(C)nc1Sc1ccccc1
InChIInChI=1S/C19H17ClN2S/c1-3-14-9-7-8-12-16(14)17-18(20)21-13(2)22-19(17)23-15-10-5-4-6-11-15/h4-12H,3H2,1-2H3
InChIKeyGKSLLYOZSGBNTA-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.82
Rot. Bonds4

About 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine

4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine (PubChem CID 134950454) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine
PubChem CID134950454
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine
SMILESCCc1ccccc1-c1c(Cl)nc(C)nc1Sc1ccccc1
InChIInChI=1S/C19H17ClN2S/c1-3-14-9-7-8-12-16(14)17-18(20)21-13(2)22-19(17)23-15-10-5-4-6-11-15/h4-12H,3H2,1-2H3
InChIKeyGKSLLYOZSGBNTA-UHFFFAOYSA-N
XLogP5.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine?
The IUPAC name of 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine (CID 134950454) is 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine is CCc1ccccc1-c1c(Cl)nc(C)nc1Sc1ccccc1.
What is the InChIKey of 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine?
The InChIKey is GKSLLYOZSGBNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-3-14-9-7-8-12-16(14)17-18(20)21-13(2)22-19(17)23-15-10-5-4-6-11-15/h4-12H,3H2,1-2H3.
What are the key properties of 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine?
4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine has a molecular weight of 340.88 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-ethylphenyl)-2-methyl-6-phenylsulfanylpyrimidine is sourced from PubChem (CID 134950454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).