4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine

C19H17ClN2S — CID 46889120

IUPAC4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H17ClN2S/c1-14-6-5-9-16(10-14)13-23-19-21-17(12-18(20)22-19)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
InChIKeyRAAUQMJZSYTMRI-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.32
Rot. Bonds5

About 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine

4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 46889120) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID46889120
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
SMILESCc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1
InChIInChI=1S/C19H17ClN2S/c1-14-6-5-9-16(10-14)13-23-19-21-17(12-18(20)22-19)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
InChIKeyRAAUQMJZSYTMRI-UHFFFAOYSA-N
XLogP5.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine (CID 46889120) is 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine is Cc1cccc(CSc2nc(Cl)cc(Cc3ccccc3)n2)c1.
What is the InChIKey of 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is RAAUQMJZSYTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c1-14-6-5-9-16(10-14)13-23-19-21-17(12-18(20)22-19)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3.
What are the key properties of 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine?
4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 340.88 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 46889120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).