[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate

C16H17ClFN3O2S — CID 551843

IUPAC[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)N(C)C)c1C
InChIInChI=1S/C16H17ClFN3O2S/c1-9-10(2)19-15(20-14(9)23-16(22)21(3)4)24-8-11-12(17)6-5-7-13(11)18/h5-7H,8H2,1-4H3
InChIKeyIPKKJMWVLCZELO-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.24
Rot. Bonds4

About [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate

[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 551843) has the molecular formula C16H17ClFN3O2S and a molecular weight of 369.85 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID551843
Molecular FormulaC16H17ClFN3O2S
Molecular Weight369.85 g/mol
Exact Mass369.07
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)N(C)C)c1C
InChIInChI=1S/C16H17ClFN3O2S/c1-9-10(2)19-15(20-14(9)23-16(22)21(3)4)24-8-11-12(17)6-5-7-13(11)18/h5-7H,8H2,1-4H3
InChIKeyIPKKJMWVLCZELO-UHFFFAOYSA-N
XLogP4.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.24
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]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 551843) is [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate is Cc1nc(SCc2c(F)cccc2Cl)nc(OC(=O)N(C)C)c1C.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is IPKKJMWVLCZELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2S/c1-9-10(2)19-15(20-14(9)23-16(22)21(3)4)24-8-11-12(17)6-5-7-13(11)18/h5-7H,8H2,1-4H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 369.85 g/mol, XLogP of 4.24, 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]-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 551843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).