tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate

C13H19Cl2N3O2S — CID 157023489

IUPACtert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate
SMILESCSc1nc(Cl)c(CCCNC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C13H19Cl2N3O2S/c1-13(2,3)20-12(19)16-7-5-6-8-9(14)17-11(21-4)18-10(8)15/h5-7H2,1-4H3,(H,16,19)
InChIKeySJRHCOMKJWXABD-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.96
Rot. Bonds5

About tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate

tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate (PubChem CID 157023489) has the molecular formula C13H19Cl2N3O2S and a molecular weight of 352.29 g/mol. Its IUPAC name is tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate
PubChem CID157023489
Molecular FormulaC13H19Cl2N3O2S
Molecular Weight352.29 g/mol
Exact Mass351.06
IUPAC Nametert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate
SMILESCSc1nc(Cl)c(CCCNC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C13H19Cl2N3O2S/c1-13(2,3)20-12(19)16-7-5-6-8-9(14)17-11(21-4)18-10(8)15/h5-7H2,1-4H3,(H,16,19)
InChIKeySJRHCOMKJWXABD-UHFFFAOYSA-N
XLogP3.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate (CID 157023489) is tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate is CSc1nc(Cl)c(CCCNC(=O)OC(C)(C)C)c(Cl)n1.
What is the InChIKey of tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate?
The InChIKey is SJRHCOMKJWXABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3O2S/c1-13(2,3)20-12(19)16-7-5-6-8-9(14)17-11(21-4)18-10(8)15/h5-7H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate?
tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate has a molecular weight of 352.29 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propyl]carbamate is sourced from PubChem (CID 157023489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).