tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate

C12H17Cl2N3O2S — CID 157023375

IUPACtert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate
SMILESCSc1nc(Cl)c(CCNC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C12H17Cl2N3O2S/c1-12(2,3)19-11(18)15-6-5-7-8(13)16-10(20-4)17-9(7)14/h5-6H2,1-4H3,(H,15,18)
InChIKeyDRCRRUYJJDDHIK-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate

tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate (PubChem CID 157023375) has the molecular formula C12H17Cl2N3O2S and a molecular weight of 338.26 g/mol. Its IUPAC name is tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate
PubChem CID157023375
Molecular FormulaC12H17Cl2N3O2S
Molecular Weight338.26 g/mol
Exact Mass337.04
IUPAC Nametert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate
SMILESCSc1nc(Cl)c(CCNC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C12H17Cl2N3O2S/c1-12(2,3)19-11(18)15-6-5-7-8(13)16-10(20-4)17-9(7)14/h5-6H2,1-4H3,(H,15,18)
InChIKeyDRCRRUYJJDDHIK-UHFFFAOYSA-N
XLogP3.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate (CID 157023375) is tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate is CSc1nc(Cl)c(CCNC(=O)OC(C)(C)C)c(Cl)n1.
What is the InChIKey of tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate?
The InChIKey is DRCRRUYJJDDHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O2S/c1-12(2,3)19-11(18)15-6-5-7-8(13)16-10(20-4)17-9(7)14/h5-6H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate?
tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate has a molecular weight of 338.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)ethyl]carbamate is sourced from PubChem (CID 157023375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).