2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine

C18H14Cl2N2S — CID 1006358

IUPAC2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14Cl2N2S/c1-12-10-11-21-18(22-12)23-17(13-2-6-15(19)7-3-13)14-4-8-16(20)9-5-14/h2-11,17H,1H3
InChIKeyMEGSJMURMFNDKL-UHFFFAOYSA-N
MW361.30 g/mol
LogP5.97
Rot. Bonds4

About 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine

2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine (PubChem CID 1006358) has the molecular formula C18H14Cl2N2S and a molecular weight of 361.30 g/mol. Its IUPAC name is 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine
PubChem CID1006358
Molecular FormulaC18H14Cl2N2S
Molecular Weight361.30 g/mol
Exact Mass360.03
IUPAC Name2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine
SMILESCc1ccnc(SC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14Cl2N2S/c1-12-10-11-21-18(22-12)23-17(13-2-6-15(19)7-3-13)14-4-8-16(20)9-5-14/h2-11,17H,1H3
InChIKeyMEGSJMURMFNDKL-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.30
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine?
The IUPAC name of 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine (CID 1006358) is 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine?
The canonical SMILES for 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine is Cc1ccnc(SC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine?
The InChIKey is MEGSJMURMFNDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2S/c1-12-10-11-21-18(22-12)23-17(13-2-6-15(19)7-3-13)14-4-8-16(20)9-5-14/h2-11,17H,1H3.
What are the key properties of 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine?
2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine has a molecular weight of 361.30 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine is sourced from PubChem (CID 1006358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).