4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine

C24H17Cl2FN2S3 — CID 2765601

IUPAC4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1ccc(CSc2nc(CSc3ccc(Cl)cc3)cc(Sc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C24H17Cl2FN2S3/c25-17-3-9-21(10-4-17)30-15-20-13-23(32-22-11-5-18(26)6-12-22)29-24(28-20)31-14-16-1-7-19(27)8-2-16/h1-13H,14-15H2
InChIKeyMNUYMUYXWBYNDM-UHFFFAOYSA-N
MW519.52 g/mol
LogP8.66
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine

4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 2765601) has the molecular formula C24H17Cl2FN2S3 and a molecular weight of 519.52 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID2765601
Molecular FormulaC24H17Cl2FN2S3
Molecular Weight519.52 g/mol
Exact Mass517.99
IUPAC Name4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESFc1ccc(CSc2nc(CSc3ccc(Cl)cc3)cc(Sc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C24H17Cl2FN2S3/c25-17-3-9-21(10-4-17)30-15-20-13-23(32-22-11-5-18(26)6-12-22)29-24(28-20)31-14-16-1-7-19(27)8-2-16/h1-13H,14-15H2
InChIKeyMNUYMUYXWBYNDM-UHFFFAOYSA-N
XLogP8.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine (CID 2765601) is 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine is Fc1ccc(CSc2nc(CSc3ccc(Cl)cc3)cc(Sc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is MNUYMUYXWBYNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN2S3/c25-17-3-9-21(10-4-17)30-15-20-13-23(32-22-11-5-18(26)6-12-22)29-24(28-20)31-14-16-1-7-19(27)8-2-16/h1-13H,14-15H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 519.52 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 2765601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).