4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine

C18H14Cl2N2O2S2 — CID 1479476

IUPAC4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine
SMILESCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccccc2Cl)n1
InChIInChI=1S/C18H14Cl2N2O2S2/c1-12-21-14(11-26(23,24)15-8-6-13(19)7-9-15)10-18(22-12)25-17-5-3-2-4-16(17)20/h2-10H,11H2,1H3
InChIKeyAQZQJKUDEDUSAT-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.22
Rot. Bonds5

About 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine

4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine (PubChem CID 1479476) has the molecular formula C18H14Cl2N2O2S2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine
PubChem CID1479476
Molecular FormulaC18H14Cl2N2O2S2
Molecular Weight425.36 g/mol
Exact Mass423.99
IUPAC Name4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine
SMILESCc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccccc2Cl)n1
InChIInChI=1S/C18H14Cl2N2O2S2/c1-12-21-14(11-26(23,24)15-8-6-13(19)7-9-15)10-18(22-12)25-17-5-3-2-4-16(17)20/h2-10H,11H2,1H3
InChIKeyAQZQJKUDEDUSAT-UHFFFAOYSA-N
XLogP5.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine (CID 1479476) is 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine is Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccccc2Cl)n1.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine?
The InChIKey is AQZQJKUDEDUSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S2/c1-12-21-14(11-26(23,24)15-8-6-13(19)7-9-15)10-18(22-12)25-17-5-3-2-4-16(17)20/h2-10H,11H2,1H3.
What are the key properties of 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine?
4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine has a molecular weight of 425.36 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine is sourced from PubChem (CID 1479476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).