tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate

C19H21F3N4O6 — CID 25209175

IUPACtert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc21
InChIInChI=1S/C19H21F3N4O6/c1-18(2,3)32-17(27)25-9-14(8-24-10-15(26(28)29)23-16(24)25)30-11-12-4-6-13(7-5-12)31-19(20,21)22/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyRVFLLTWAHJXDIV-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate

tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate (PubChem CID 25209175) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate
PubChem CID25209175
Molecular FormulaC19H21F3N4O6
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Nametert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc21
InChIInChI=1S/C19H21F3N4O6/c1-18(2,3)32-17(27)25-9-14(8-24-10-15(26(28)29)23-16(24)25)30-11-12-4-6-13(7-5-12)31-19(20,21)22/h4-7,10,14H,8-9,11H2,1-3H3
InChIKeyRVFLLTWAHJXDIV-UHFFFAOYSA-N
XLogP4.03
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

(6R)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 6320903
(6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazine 8-oxide
CID 25232902
N-(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 71593178
N-[(5S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-5-yl]-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]acetamide
CID 54575849
2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
(6S)-2-nitro-6-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 44627762
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
N-cyclopropyl-5-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine
CID 156889547
7-methyl-2-nitro-7-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50913930
N,N-dimethyl-4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole-2-carboxamide
CID 134157120
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine-1-carboxylate
CID 140989489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate?
The IUPAC name of tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate (CID 25209175) is tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate.
What is the SMILES notation for tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate?
The canonical SMILES for tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc21.
What is the InChIKey of tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate?
The InChIKey is RVFLLTWAHJXDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O6/c1-18(2,3)32-17(27)25-9-14(8-24-10-15(26(28)29)23-16(24)25)30-11-12-4-6-13(7-5-12)31-19(20,21)22/h4-7,10,14H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate?
tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate has a molecular weight of 458.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 25209175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).