tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate

C17H17ClF2N4O5 — CID 3391044

IUPACtert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(Oc2cc(F)cc(F)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClF2N4O5/c1-17(2,3)29-12(25)7-23(4)15-14(24(26)27)16(22-8-21-15)28-11-6-9(19)5-10(20)13(11)18/h5-6,8H,7H2,1-4H3
InChIKeyQNJSTMUEOFHCDD-UHFFFAOYSA-N
MW430.80 g/mol
LogP3.89
Rot. Bonds6

About tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate

tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate (PubChem CID 3391044) has the molecular formula C17H17ClF2N4O5 and a molecular weight of 430.80 g/mol. Its IUPAC name is tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate
PubChem CID3391044
Molecular FormulaC17H17ClF2N4O5
Molecular Weight430.80 g/mol
Exact Mass430.09
IUPAC Nametert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)c1ncnc(Oc2cc(F)cc(F)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClF2N4O5/c1-17(2,3)29-12(25)7-23(4)15-14(24(26)27)16(22-8-21-15)28-11-6-9(19)5-10(20)13(11)18/h5-6,8H,7H2,1-4H3
InChIKeyQNJSTMUEOFHCDD-UHFFFAOYSA-N
XLogP3.89
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
CID 3809718
tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3781085
tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3342012
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 4982838
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 3604332
4-chloro-6-(2,5-difluorophenoxy)-5-nitropyrimidine
CID 55169851
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026
tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
CID 59852957
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
6-chloro-N-[(4-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101349
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate (CID 3391044) is tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate is CN(CC(=O)OC(C)(C)C)c1ncnc(Oc2cc(F)cc(F)c2Cl)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate?
The InChIKey is QNJSTMUEOFHCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O5/c1-17(2,3)29-12(25)7-23(4)15-14(24(26)27)16(22-8-21-15)28-11-6-9(19)5-10(20)13(11)18/h5-6,8H,7H2,1-4H3.
What are the key properties of tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate?
tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate has a molecular weight of 430.80 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate is sourced from PubChem (CID 3391044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).