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

C15H20ClF2N3O5 — CID 169119389

IUPACtert-butyl N-[2-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)c1nc(Cl)ncc1OC(F)F
InChIInChI=1S/C15H20ClF2N3O5/c1-14(2,3)25-12(22)21(13(23)26-15(4,5)6)9-8(24-11(17)18)7-19-10(16)20-9/h7,11H,1-6H3
InChIKeyALYXUOPCOIDQSK-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.41
Rot. Bonds3

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

tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169119389) has the molecular formula C15H20ClF2N3O5 and a molecular weight of 395.79 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID169119389
Molecular FormulaC15H20ClF2N3O5
Molecular Weight395.79 g/mol
Exact Mass395.11
IUPAC Nametert-butyl N-[2-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)c1nc(Cl)ncc1OC(F)F
InChIInChI=1S/C15H20ClF2N3O5/c1-14(2,3)25-12(22)21(13(23)26-15(4,5)6)9-8(24-11(17)18)7-19-10(16)20-9/h7,11H,1-6H3
InChIKeyALYXUOPCOIDQSK-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-[2-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-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129071446
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
tert-butyl N-[3-[buta-1,3-dien-2-yl(hydroxy)amino]phenyl]-N-(2-chloro-5-fluoropyrimidin-4-yl)carbamate
CID 90247861
tert-butyl 4-[4-[(2,5-dichloropyrimidin-4-yl)amino]-3-(difluoromethoxy)phenyl]piperazine-1-carboxylate
CID 118105653
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888
tert-butyl N-[[5-chloro-4-(difluoromethoxy)-2-pyridinyl]methyl]carbamate
CID 137346829
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169119389) is tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-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)c1nc(Cl)ncc1OC(F)F.
What is the InChIKey of tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ALYXUOPCOIDQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N3O5/c1-14(2,3)25-12(22)21(13(23)26-15(4,5)6)9-8(24-11(17)18)7-19-10(16)20-9/h7,11H,1-6H3.
What are the key properties of tert-butyl N-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-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-[2-chloro-5-(difluoromethoxy)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169119389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).