tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate

C19H21FN6O4 — CID 70649189

IUPACtert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN6O4/c1-11(7-16(27)30-19(2,3)4)23-18-14(26(28)29)9-22-17(24-18)13-8-21-15-6-5-12(20)10-25(13)15/h5-6,8-11H,7H2,1-4H3,(H,22,23,24)/t11-/m1/s1
InChIKeyXEUXAWFLGRYARN-LLVKDONJSA-N
MW416.41 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate (PubChem CID 70649189) has the molecular formula C19H21FN6O4 and a molecular weight of 416.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate
PubChem CID70649189
Molecular FormulaC19H21FN6O4
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN6O4/c1-11(7-16(27)30-19(2,3)4)23-18-14(26(28)29)9-22-17(24-18)13-8-21-15-6-5-12(20)10-25(13)15/h5-6,8-11H,7H2,1-4H3,(H,22,23,24)/t11-/m1/s1
InChIKeyXEUXAWFLGRYARN-LLVKDONJSA-N
XLogP3.37
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate?
The IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate (CID 70649189) is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate is C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate?
The InChIKey is XEUXAWFLGRYARN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21FN6O4/c1-11(7-16(27)30-19(2,3)4)23-18-14(26(28)29)9-22-17(24-18)13-8-21-15-6-5-12(20)10-25(13)15/h5-6,8-11H,7H2,1-4H3,(H,22,23,24)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate?
tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate has a molecular weight of 416.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate is sourced from PubChem (CID 70649189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).