ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate

C20H21FN6O4 — CID 67123862

IUPACethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21FN6O4/c1-2-31-20(28)12-3-6-14(7-4-12)24-19-16(27(29)30)10-23-18(25-19)15-9-22-17-8-5-13(21)11-26(15)17/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,24,25)
InChIKeyOEPDQWOWIQOJET-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate

ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 67123862) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID67123862
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Nameethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H21FN6O4/c1-2-31-20(28)12-3-6-14(7-4-12)24-19-16(27(29)30)10-23-18(25-19)15-9-22-17-8-5-13(21)11-26(15)17/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,24,25)
InChIKeyOEPDQWOWIQOJET-UHFFFAOYSA-N
XLogP3.37
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
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'}

Analyze ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid
CID 67123907
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 67124099
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604
4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]-N-methylcyclohexane-1-carboxamide
CID 54766889
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 115321461
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-[(1R)-1-pyridin-2-ylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1R)-1-pyridin-2-ylethyl]pyrimidine-4,5-diamine;(1R)-1-pyridin-2-ylethanamine
CID 161460504
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(1S)-1-(4-fluorophenyl)butyl]amino]pyrimidine-5-carboxamide
CID 67257229
4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 51964330
ethyl 4-(2-amino-4-fluoroanilino)cyclohexane-1-carboxylate
CID 67213320
(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 67256778
N-cyclohexyl-N-ethyl-4-(6-fluoroimidazo[1,2-a]pyridine-3-carbonyl)-3-nitrobenzamide
CID 67003513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate (CID 67123862) is ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is OEPDQWOWIQOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-2-31-20(28)12-3-6-14(7-4-12)24-19-16(27(29)30)10-23-18(25-19)15-9-22-17-8-5-13(21)11-26(15)17/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 428.42 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 ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67123862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).