propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate

C22H19FN6O4 — CID 130208300

IUPACpropan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate
SMILESCc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C22H19FN6O4/c1-12(2)33-21(30)14-10-25-22(26-16-9-17(29(31)32)15(23)8-13(16)3)27-20(14)18-11-24-19-6-4-5-7-28(18)19/h4-12H,1-3H3,(H,25,26,27)
InChIKeyDQBDCRQQPHWXKE-UHFFFAOYSA-N
MW450.43 g/mol
LogP4.46
Rot. Bonds6

About propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate

propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 130208300) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate
PubChem CID130208300
Molecular FormulaC22H19FN6O4
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC Namepropan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate
SMILESCc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C22H19FN6O4/c1-12(2)33-21(30)14-10-25-22(26-16-9-17(29(31)32)15(23)8-13(16)3)27-20(14)18-11-24-19-6-4-5-7-28(18)19/h4-12H,1-3H3,(H,25,26,27)
InChIKeyDQBDCRQQPHWXKE-UHFFFAOYSA-N
XLogP4.46
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 54.46
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 propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate (CID 130208300) is propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate is Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cnc3ccccn23)n1.
What is the InChIKey of propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate?
The InChIKey is DQBDCRQQPHWXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-12(2)33-21(30)14-10-25-22(26-16-9-17(29(31)32)15(23)8-13(16)3)27-20(14)18-11-24-19-6-4-5-7-28(18)19/h4-12H,1-3H3,(H,25,26,27).
What are the key properties of propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate?
propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 450.43 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-fluoro-2-methyl-5-nitroanilino)-4-imidazo[1,2-a]pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 130208300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).