4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine

C18H12Cl4N2O2S — CID 3814630

IUPAC4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
SMILESCOc1cnc(SCc2c(Cl)cccc2Cl)nc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl4N2O2S/c1-25-16-8-23-18(27-9-13-14(21)3-2-4-15(13)22)24-17(16)26-12-6-10(19)5-11(20)7-12/h2-8H,9H2,1H3
InChIKeyZPQDTNOGNLRMJR-UHFFFAOYSA-N
MW462.19 g/mol
LogP7.18
Rot. Bonds6

About 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine

4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine (PubChem CID 3814630) has the molecular formula C18H12Cl4N2O2S and a molecular weight of 462.19 g/mol. Its IUPAC name is 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine.

Molecular Properties

Compound Name4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
PubChem CID3814630
Molecular FormulaC18H12Cl4N2O2S
Molecular Weight462.19 g/mol
Exact Mass459.94
IUPAC Name4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
SMILESCOc1cnc(SCc2c(Cl)cccc2Cl)nc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl4N2O2S/c1-25-16-8-23-18(27-9-13-14(21)3-2-4-15(13)22)24-17(16)26-12-6-10(19)5-11(20)7-12/h2-8H,9H2,1H3
InChIKeyZPQDTNOGNLRMJR-UHFFFAOYSA-N
XLogP7.18
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.19
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The IUPAC name of 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine (CID 3814630) is 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine.
What is the SMILES notation for 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The canonical SMILES for 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine is COc1cnc(SCc2c(Cl)cccc2Cl)nc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The InChIKey is ZPQDTNOGNLRMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4N2O2S/c1-25-16-8-23-18(27-9-13-14(21)3-2-4-15(13)22)24-17(16)26-12-6-10(19)5-11(20)7-12/h2-8H,9H2,1H3.
What are the key properties of 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine has a molecular weight of 462.19 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenoxy)-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine is sourced from PubChem (CID 3814630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).