tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate

C13H19Cl2N3O2S — CID 135021355

IUPACtert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate
SMILESCSc1nc(Cl)c(C[C@@H](C)NC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C13H19Cl2N3O2S/c1-7(16-12(19)20-13(2,3)4)6-8-9(14)17-11(21-5)18-10(8)15/h7H,6H2,1-5H3,(H,16,19)/t7-/m1/s1
InChIKeyPYSQOFYFPROVKV-SSDOTTSWSA-N
MW352.29 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate (PubChem CID 135021355) has the molecular formula C13H19Cl2N3O2S and a molecular weight of 352.29 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate
PubChem CID135021355
Molecular FormulaC13H19Cl2N3O2S
Molecular Weight352.29 g/mol
Exact Mass351.06
IUPAC Nametert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate
SMILESCSc1nc(Cl)c(C[C@@H](C)NC(=O)OC(C)(C)C)c(Cl)n1
InChIInChI=1S/C13H19Cl2N3O2S/c1-7(16-12(19)20-13(2,3)4)6-8-9(14)17-11(21-5)18-10(8)15/h7H,6H2,1-5H3,(H,16,19)/t7-/m1/s1
InChIKeyPYSQOFYFPROVKV-SSDOTTSWSA-N
XLogP3.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate (CID 135021355) is tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate is CSc1nc(Cl)c(C[C@@H](C)NC(=O)OC(C)(C)C)c(Cl)n1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate?
The InChIKey is PYSQOFYFPROVKV-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H19Cl2N3O2S/c1-7(16-12(19)20-13(2,3)4)6-8-9(14)17-11(21-5)18-10(8)15/h7H,6H2,1-5H3,(H,16,19)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate has a molecular weight of 352.29 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4,6-dichloro-2-methylsulfanylpyrimidin-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 135021355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).