tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate

C15H14Cl2FN3O2 — CID 156599446

IUPACtert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)cc1)c1nc(Cl)ncc1Cl
InChIInChI=1S/C15H14Cl2FN3O2/c1-15(2,3)23-14(22)21(10-6-4-9(18)5-7-10)12-11(16)8-19-13(17)20-12/h4-8H,1-3H3
InChIKeyAOKLPEBWHWLDMM-UHFFFAOYSA-N
MW358.20 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate

tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate (PubChem CID 156599446) has the molecular formula C15H14Cl2FN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate
PubChem CID156599446
Molecular FormulaC15H14Cl2FN3O2
Molecular Weight358.20 g/mol
Exact Mass357.04
IUPAC Nametert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)cc1)c1nc(Cl)ncc1Cl
InChIInChI=1S/C15H14Cl2FN3O2/c1-15(2,3)23-14(22)21(10-6-4-9(18)5-7-10)12-11(16)8-19-13(17)20-12/h4-8H,1-3H3
InChIKeyAOKLPEBWHWLDMM-UHFFFAOYSA-N
XLogP5.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate (CID 156599446) is tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate is CC(C)(C)OC(=O)N(c1ccc(F)cc1)c1nc(Cl)ncc1Cl.
What is the InChIKey of tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate?
The InChIKey is AOKLPEBWHWLDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN3O2/c1-15(2,3)23-14(22)21(10-6-4-9(18)5-7-10)12-11(16)8-19-13(17)20-12/h4-8H,1-3H3.
What are the key properties of tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate?
tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate has a molecular weight of 358.20 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,5-dichloropyrimidin-4-yl)-N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 156599446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).