2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C44H43BrN12O5S2 — CID 159647070

IUPAC2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESBrCc1cn2ccccc2n1.CCOC(=O)c1cn2ccccc2n1.Cc1cc(=O)[nH]c(=S)[nH]1.Cc1cc(=O)[nH]c(SCc2cn3ccccc3n2)n1.OCc1cn2ccccc2n1
InChIInChI=1S/C13H12N4OS.C10H10N2O2.C8H7BrN2.C8H8N2O.C5H6N2OS/c1-9-6-12(18)16-13(14-9)19-8-10-7-17-5-3-2-4-11(17)15-10;1-2-14-10(13)8-7-12-6-4-3-5-9(12)11-8;9-5-7-6-11-4-2-1-3-8(11)10-7;11-6-7-5-10-4-2-1-3-8(10)9-7;1-3-2-4(8)7-5(9)6-3/h2-7H,8H2,1H3,(H,14,16,18);3-7H,2H2,1H3;1-4,6H,5H2;1-5,11H,6H2;2H,1H3,(H2,6,7,8,9)
InChIKeyMRBXZFOHUSRJLD-UHFFFAOYSA-N
MW963.94 g/mol
LogP7.33
Rot. Bonds7

About 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 159647070) has the molecular formula C44H43BrN12O5S2 and a molecular weight of 963.94 g/mol. Its IUPAC name is 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID159647070
Molecular FormulaC44H43BrN12O5S2
Molecular Weight963.94 g/mol
Exact Mass962.21
IUPAC Name2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESBrCc1cn2ccccc2n1.CCOC(=O)c1cn2ccccc2n1.Cc1cc(=O)[nH]c(=S)[nH]1.Cc1cc(=O)[nH]c(SCc2cn3ccccc3n2)n1.OCc1cn2ccccc2n1
InChIInChI=1S/C13H12N4OS.C10H10N2O2.C8H7BrN2.C8H8N2O.C5H6N2OS/c1-9-6-12(18)16-13(14-9)19-8-10-7-17-5-3-2-4-11(17)15-10;1-2-14-10(13)8-7-12-6-4-3-5-9(12)11-8;9-5-7-6-11-4-2-1-3-8(11)10-7;11-6-7-5-10-4-2-1-3-8(10)9-7;1-3-2-4(8)7-5(9)6-3/h2-7H,8H2,1H3,(H,14,16,18);3-7H,2H2,1H3;1-4,6H,5H2;1-5,11H,6H2;2H,1H3,(H2,6,7,8,9)
InChIKeyMRBXZFOHUSRJLD-UHFFFAOYSA-N
XLogP7.33
TPSA210.13 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.94
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one with MolForge

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Related Compounds

lithium;azane;2-bromo-4-methyl-1,3-thiazole;methane;methyl 6-ethynylimidazo[1,2-a]pyridine-3-carboxylate;methyl 6-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]imidazo[1,2-a]pyridine-3-carboxylate;6-[(Z)-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]imidazo[1,2-a]pyridine-3-carboxamide;6-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]imidazo[1,2-a]pyridine-3-carboxylic acid;hydroxide;hydrate
CID 157209421
Sodium;ethyl 6-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]imidazo[1,2-a]pyridine-3-carboxylate;6-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid;hydroxide
CID 157779748
CID 158186874
CID 158186874
Lithium;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylimidazo[1,2-a]pyrazin-8-yl]piperazine-1-carboxylate;ethyl 8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-thiophen-2-ylimidazo[1,2-a]pyrazine-2-carboxylate;2-methylpropan-2-ol;8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-thiophen-2-ylimidazo[1,2-a]pyrazine-2-carboxylic acid;8-piperazin-1-yl-5-thiophen-2-ylimidazo[1,2-a]pyrazin-2-amine;hydroxide
CID 158442835
CID 158460527
CID 158460527
CID 159280820
CID 159280820
3-(bromomethyl)-2-chloroimidazo[1,2-a]pyridine;(2-chloroimidazo[1,2-a]pyridin-3-yl)methanol;2-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 160406745
3-(bromomethyl)-2-methylideneimidazo[1,2-a]pyridin-4-ium;2-methylimidazo[1,2-a]pyridine-3-carbaldehyde;(2-methylimidazo[1,2-a]pyridin-3-yl)methanol;4-methyl-2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 160541519
2-(bromomethyl)-3-chloroimidazo[1,2-a]pyridine;(3-chloroimidazo[1,2-a]pyridin-2-yl)methanol;2-[(3-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one;imidazo[1,2-a]pyridin-2-ylmethanol;methane;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one;tribromophosphane
CID 161367357
3-(bromomethyl)-2-methylimidazo[1,2-a]pyridine;2-methylimidazo[1,2-a]pyridine-3-carbaldehyde;(2-methylimidazo[1,2-a]pyridin-3-yl)methanol;4-methyl-2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 161437672
6-(1,5-dimethyl-6-oxo-3-pyridinyl)-N,N-dimethylimidazo[1,2-a]pyridine-3-carboxamide;6-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazo[1,2-a]pyridine-3-carboxylic acid;ethyl 6-bromoimidazo[1,2-a]pyridine-3-carboxylate;ethyl 6-(1,5-dimethyl-6-oxo-3-pyridinyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 161703677

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 159647070) is 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is BrCc1cn2ccccc2n1.CCOC(=O)c1cn2ccccc2n1.Cc1cc(=O)[nH]c(=S)[nH]1.Cc1cc(=O)[nH]c(SCc2cn3ccccc3n2)n1.OCc1cn2ccccc2n1.
What is the InChIKey of 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MRBXZFOHUSRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS.C10H10N2O2.C8H7BrN2.C8H8N2O.C5H6N2OS/c1-9-6-12(18)16-13(14-9)19-8-10-7-17-5-3-2-4-11(17)15-10;1-2-14-10(13)8-7-12-6-4-3-5-9(12)11-8;9-5-7-6-11-4-2-1-3-8(11)10-7;11-6-7-5-10-4-2-1-3-8(10)9-7;1-3-2-4(8)7-5(9)6-3/h2-7H,8H2,1H3,(H,14,16,18);3-7H,2H2,1H3;1-4,6H,5H2;1-5,11H,6H2;2H,1H3,(H2,6,7,8,9).
What are the key properties of 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 963.94 g/mol, XLogP of 7.33, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)imidazo[1,2-a]pyridine;ethyl imidazo[1,2-a]pyridine-2-carboxylate;imidazo[1,2-a]pyridin-2-ylmethanol;2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one;6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 159647070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).