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

C12H9Cl3N2OS — CID 1479187

IUPAC4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
SMILESCOc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl
InChIInChI=1S/C12H9Cl3N2OS/c1-18-10-5-16-12(17-11(10)15)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3
InChIKeyCIUYXQBWHOLYJI-UHFFFAOYSA-N
MW335.64 g/mol
LogP4.74
Rot. Bonds4

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

4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine (PubChem CID 1479187) has the molecular formula C12H9Cl3N2OS and a molecular weight of 335.64 g/mol. Its IUPAC name is 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
PubChem CID1479187
Molecular FormulaC12H9Cl3N2OS
Molecular Weight335.64 g/mol
Exact Mass333.95
IUPAC Name4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine
SMILESCOc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl
InChIInChI=1S/C12H9Cl3N2OS/c1-18-10-5-16-12(17-11(10)15)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3
InChIKeyCIUYXQBWHOLYJI-UHFFFAOYSA-N
XLogP4.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The IUPAC name of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine (CID 1479187) is 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine.
What is the SMILES notation for 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The canonical SMILES for 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine is COc1cnc(SCc2c(Cl)cccc2Cl)nc1Cl.
What is the InChIKey of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
The InChIKey is CIUYXQBWHOLYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2OS/c1-18-10-5-16-12(17-11(10)15)19-6-7-8(13)3-2-4-9(7)14/h2-5H,6H2,1H3.
What are the key properties of 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine?
4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine has a molecular weight of 335.64 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methoxypyrimidine is sourced from PubChem (CID 1479187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).