[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate

C15H15ClFN3O2S — CID 2729974

IUPAC[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1cc(OC(=O)N(C)C)nc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H15ClFN3O2S/c1-9-7-13(22-15(21)20(2)3)19-14(18-9)23-8-10-11(16)5-4-6-12(10)17/h4-7H,8H2,1-3H3
InChIKeyQQFAMUBLBQAYJV-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.93
Rot. Bonds4

About [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate

[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2729974) has the molecular formula C15H15ClFN3O2S and a molecular weight of 355.82 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2729974
Molecular FormulaC15H15ClFN3O2S
Molecular Weight355.82 g/mol
Exact Mass355.06
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1cc(OC(=O)N(C)C)nc(SCc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H15ClFN3O2S/c1-9-7-13(22-15(21)20(2)3)19-14(18-9)23-8-10-11(16)5-4-6-12(10)17/h4-7H,8H2,1-3H3
InChIKeyQQFAMUBLBQAYJV-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2729974) is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate is Cc1cc(OC(=O)N(C)C)nc(SCc2c(F)cccc2Cl)n1.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is QQFAMUBLBQAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2S/c1-9-7-13(22-15(21)20(2)3)19-14(18-9)23-8-10-11(16)5-4-6-12(10)17/h4-7H,8H2,1-3H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 355.82 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2729974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).