4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine

C24H18Cl3N3S2 — CID 3745224

IUPAC4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine
SMILESClc1ccc(CSCc2cc(SCc3ccc(Cl)cc3Cl)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C24H18Cl3N3S2/c25-18-7-4-16(5-8-18)13-31-15-20-12-23(30-24(29-20)22-3-1-2-10-28-22)32-14-17-6-9-19(26)11-21(17)27/h1-12H,13-15H2
InChIKeyKKUYVHPYWUWAEB-UHFFFAOYSA-N
MW518.92 g/mol
LogP8.22
Rot. Bonds8

About 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine

4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine (PubChem CID 3745224) has the molecular formula C24H18Cl3N3S2 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine
PubChem CID3745224
Molecular FormulaC24H18Cl3N3S2
Molecular Weight518.92 g/mol
Exact Mass517.00
IUPAC Name4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine
SMILESClc1ccc(CSCc2cc(SCc3ccc(Cl)cc3Cl)nc(-c3ccccn3)n2)cc1
InChIInChI=1S/C24H18Cl3N3S2/c25-18-7-4-16(5-8-18)13-31-15-20-12-23(30-24(29-20)22-3-1-2-10-28-22)32-14-17-6-9-19(26)11-21(17)27/h1-12H,13-15H2
InChIKeyKKUYVHPYWUWAEB-UHFFFAOYSA-N
XLogP8.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine (CID 3745224) is 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine is Clc1ccc(CSCc2cc(SCc3ccc(Cl)cc3Cl)nc(-c3ccccn3)n2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine?
The InChIKey is KKUYVHPYWUWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N3S2/c25-18-7-4-16(5-8-18)13-31-15-20-12-23(30-24(29-20)22-3-1-2-10-28-22)32-14-17-6-9-19(26)11-21(17)27/h1-12H,13-15H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine?
4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine has a molecular weight of 518.92 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanylmethyl]-6-[(2,4-dichlorophenyl)methylsulfanyl]-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 3745224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).