tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate

C18H20BrFN4O4 — CID 161096771

IUPACtert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
SMILESCc1nc(C)c([N+](=O)[O-])c(N(Cc2cc(Br)ccc2F)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H20BrFN4O4/c1-10-15(24(26)27)16(22-11(2)21-10)23(17(25)28-18(3,4)5)9-12-8-13(19)6-7-14(12)20/h6-8H,9H2,1-5H3
InChIKeyUHXBDASAYVNAAX-UHFFFAOYSA-N
MW455.28 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate

tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate (PubChem CID 161096771) has the molecular formula C18H20BrFN4O4 and a molecular weight of 455.28 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
PubChem CID161096771
Molecular FormulaC18H20BrFN4O4
Molecular Weight455.28 g/mol
Exact Mass454.07
IUPAC Nametert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
SMILESCc1nc(C)c([N+](=O)[O-])c(N(Cc2cc(Br)ccc2F)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H20BrFN4O4/c1-10-15(24(26)27)16(22-11(2)21-10)23(17(25)28-18(3,4)5)9-12-8-13(19)6-7-14(12)20/h6-8H,9H2,1-5H3
InChIKeyUHXBDASAYVNAAX-UHFFFAOYSA-N
XLogP4.84
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate (CID 161096771) is tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate is Cc1nc(C)c([N+](=O)[O-])c(N(Cc2cc(Br)ccc2F)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
The InChIKey is UHXBDASAYVNAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O4/c1-10-15(24(26)27)16(22-11(2)21-10)23(17(25)28-18(3,4)5)9-12-8-13(19)6-7-14(12)20/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate?
tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate has a molecular weight of 455.28 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate is sourced from PubChem (CID 161096771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).