tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H20ClF2N3O5 — CID 129071446

IUPACtert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc(Cl)c1OC(F)F
InChIInChI=1S/C15H20ClF2N3O5/c1-14(2,3)25-12(22)21(13(23)26-15(4,5)6)10-8(24-11(17)18)9(16)19-7-20-10/h7,11H,1-6H3
InChIKeyWRNRCDAFSQMZFB-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 129071446) has the molecular formula C15H20ClF2N3O5 and a molecular weight of 395.79 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID129071446
Molecular FormulaC15H20ClF2N3O5
Molecular Weight395.79 g/mol
Exact Mass395.11
IUPAC Nametert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc(Cl)c1OC(F)F
InChIInChI=1S/C15H20ClF2N3O5/c1-14(2,3)25-12(22)21(13(23)26-15(4,5)6)10-8(24-11(17)18)9(16)19-7-20-10/h7,11H,1-6H3
InChIKeyWRNRCDAFSQMZFB-UHFFFAOYSA-N
XLogP4.41
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888
tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169119389
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-quinazolin-4-ylcarbamate
CID 174779366
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-[6-chloro-5-(2,2-diethoxyethyl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[5-(2,2-diethoxyethyl)-6-(1H-pyrazol-4-yl)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167649232
3-O-tert-butyl 1-O-methyl 2-(6-chloro-5-methoxypyrimidin-4-yl)propanedioate
CID 171437681
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
CID 168931987
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706
tert-butyl N-(4-chloro-3-fluoro-2-pyridinyl)-N-methylcarbamate
CID 152843772
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 129071446) is tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc(Cl)c1OC(F)F.
What is the InChIKey of tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WRNRCDAFSQMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N3O5/c1-14(2,3)25-12(22)21(13(23)26-15(4,5)6)10-8(24-11(17)18)9(16)19-7-20-10/h7,11H,1-6H3.
What are the key properties of tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 395.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 129071446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).