tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate

C9H10Cl2FN3O2 — CID 163242672

IUPACtert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C9H10Cl2FN3O2/c1-9(2,3)17-8(16)15-7-13-5(10)4(12)6(11)14-7/h1-3H3,(H,13,14,15,16)
InChIKeyVNQFKZKWCLKMFR-UHFFFAOYSA-N
MW282.10 g/mol
LogP3.27
Rot. Bonds1

About tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate

tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate (PubChem CID 163242672) has the molecular formula C9H10Cl2FN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate
PubChem CID163242672
Molecular FormulaC9H10Cl2FN3O2
Molecular Weight282.10 g/mol
Exact Mass281.01
IUPAC Nametert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(F)c(Cl)n1
InChIInChI=1S/C9H10Cl2FN3O2/c1-9(2,3)17-8(16)15-7-13-5(10)4(12)6(11)14-7/h1-3H3,(H,13,14,15,16)
InChIKeyVNQFKZKWCLKMFR-UHFFFAOYSA-N
XLogP3.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate (CID 163242672) is tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c(F)c(Cl)n1.
What is the InChIKey of tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate?
The InChIKey is VNQFKZKWCLKMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2FN3O2/c1-9(2,3)17-8(16)15-7-13-5(10)4(12)6(11)14-7/h1-3H3,(H,13,14,15,16).
What are the key properties of tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate?
tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate has a molecular weight of 282.10 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,6-dichloro-5-fluoropyrimidin-2-yl)carbamate is sourced from PubChem (CID 163242672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).