2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine

C18H15ClN2OS2 — CID 1476296

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)cc2)nc1Sc1ccccc1
InChIInChI=1S/C18H15ClN2OS2/c1-22-16-11-20-18(23-12-13-7-9-14(19)10-8-13)21-17(16)24-15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyUINMMRDETTZBOD-UHFFFAOYSA-N
MW374.92 g/mol
LogP5.58
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine

2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine (PubChem CID 1476296) has the molecular formula C18H15ClN2OS2 and a molecular weight of 374.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
PubChem CID1476296
Molecular FormulaC18H15ClN2OS2
Molecular Weight374.92 g/mol
Exact Mass374.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)cc2)nc1Sc1ccccc1
InChIInChI=1S/C18H15ClN2OS2/c1-22-16-11-20-18(23-12-13-7-9-14(19)10-8-13)21-17(16)24-15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKeyUINMMRDETTZBOD-UHFFFAOYSA-N
XLogP5.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine (CID 1476296) is 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine is COc1cnc(SCc2ccc(Cl)cc2)nc1Sc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine?
The InChIKey is UINMMRDETTZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS2/c1-22-16-11-20-18(23-12-13-7-9-14(19)10-8-13)21-17(16)24-15-5-3-2-4-6-15/h2-11H,12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine has a molecular weight of 374.92 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-4-phenylsulfanylpyrimidine is sourced from PubChem (CID 1476296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).