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

C46H46BrN12O4S2+ — CID 160541519

IUPAC3-(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
SMILESC=C1N=c2cccc[n+]2=C1CBr.Cc1cc(=O)[nH]c(=S)[nH]1.Cc1cc(=O)[nH]c(SCc2c(C)nc3ccccn23)n1.Cc1nc2ccccn2c1C=O.Cc1nc2ccccn2c1CO
InChIInChI=1S/C14H14N4OS.C9H8BrN2.C9H10N2O.C9H8N2O.C5H6N2OS/c1-9-7-13(19)17-14(15-9)20-8-11-10(2)16-12-5-3-4-6-18(11)12;1-7-8(6-10)12-5-3-2-4-9(12)11-7;2*1-7-8(6-12)11-5-3-2-4-9(11)10-7;1-3-2-4(8)7-5(9)6-3/h3-7H,8H2,1-2H3,(H,15,17,19);2-5H,1,6H2;2-5,12H,6H2,1H3;2-6H,1H3;2H,1H3,(H2,6,7,8,9)/q;+1;;;
InChIKeyQWVSCNMVRTWNRH-UHFFFAOYSA-N
MW974.99 g/mol
LogP6.55
Rot. Bonds6

About 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

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 (PubChem CID 160541519) has the molecular formula C46H46BrN12O4S2+ and a molecular weight of 974.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160541519
Molecular FormulaC46H46BrN12O4S2+
Molecular Weight974.99 g/mol
Exact Mass973.24
IUPAC Name3-(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
SMILESC=C1N=c2cccc[n+]2=C1CBr.Cc1cc(=O)[nH]c(=S)[nH]1.Cc1cc(=O)[nH]c(SCc2c(C)nc3ccccn23)n1.Cc1nc2ccccn2c1C=O.Cc1nc2ccccn2c1CO
InChIInChI=1S/C14H14N4OS.C9H8BrN2.C9H10N2O.C9H8N2O.C5H6N2OS/c1-9-7-13(19)17-14(15-9)20-8-11-10(2)16-12-5-3-4-6-18(11)12;1-7-8(6-10)12-5-3-2-4-9(12)11-7;2*1-7-8(6-12)11-5-3-2-4-9(11)10-7;1-3-2-4(8)7-5(9)6-3/h3-7H,8H2,1-2H3,(H,15,17,19);2-5H,1,6H2;2-5,12H,6H2,1H3;2-6H,1H3;2H,1H3,(H2,6,7,8,9)/q;+1;;;
InChIKeyQWVSCNMVRTWNRH-UHFFFAOYSA-N
XLogP6.55
TPSA201.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.99
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1N=c2cccc[n+]2=C1CBr.Cc1cc(=O)[nH]c(=S)[nH]1.Cc1cc(=O)[nH]c(SCc2c(C)nc3ccccn23)n1.Cc1nc2ccccn2c1C=O.Cc1nc2ccccn2c1CO.
What is the InChIKey of 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?
The InChIKey is QWVSCNMVRTWNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS.C9H8BrN2.C9H10N2O.C9H8N2O.C5H6N2OS/c1-9-7-13(19)17-14(15-9)20-8-11-10(2)16-12-5-3-4-6-18(11)12;1-7-8(6-10)12-5-3-2-4-9(12)11-7;2*1-7-8(6-12)11-5-3-2-4-9(11)10-7;1-3-2-4(8)7-5(9)6-3/h3-7H,8H2,1-2H3,(H,15,17,19);2-5H,1,6H2;2-5,12H,6H2,1H3;2-6H,1H3;2H,1H3,(H2,6,7,8,9)/q;+1;;;.
What are the key properties of 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?
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 has a molecular weight of 974.99 g/mol, XLogP of 6.55, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160541519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).