tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate

C12H16Cl3N3O3 — CID 176915180

IUPACtert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C12H16Cl3N3O3/c1-12(2,3)21-11(19)16-5-4-6-20-7-8(13)17-10(15)18-9(7)14/h4-6H2,1-3H3,(H,16,19)
InChIKeyXFQBGWFPJXOEGQ-UHFFFAOYSA-N
MW356.64 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate

tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate (PubChem CID 176915180) has the molecular formula C12H16Cl3N3O3 and a molecular weight of 356.64 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
PubChem CID176915180
Molecular FormulaC12H16Cl3N3O3
Molecular Weight356.64 g/mol
Exact Mass355.03
IUPAC Nametert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C12H16Cl3N3O3/c1-12(2,3)21-11(19)16-5-4-6-20-7-8(13)17-10(15)18-9(7)14/h4-6H2,1-3H3,(H,16,19)
InChIKeyXFQBGWFPJXOEGQ-UHFFFAOYSA-N
XLogP3.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.64
LogP ≤ 53.73
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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Related Compounds

tert-butyl N-[2-methyl-1-(2,4,6-trichloropyrimidin-5-yl)oxypropan-2-yl]carbamate
CID 171573015
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[3-(4-chloro-2-iodophenoxy)propyl]carbamate
CID 164607116
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 88906604
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl N-[2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]ethyl]carbamate
CID 86595472
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate (CID 176915180) is tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate is CC(C)(C)OC(=O)NCCCOc1c(Cl)nc(Cl)nc1Cl.
What is the InChIKey of tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate?
The InChIKey is XFQBGWFPJXOEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O3/c1-12(2,3)21-11(19)16-5-4-6-20-7-8(13)17-10(15)18-9(7)14/h4-6H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate?
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate has a molecular weight of 356.64 g/mol, XLogP of 3.73, 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-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate is sourced from PubChem (CID 176915180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).