1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride

C33H36Cl4N10O5S — CID 142092838

IUPAC1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride
SMILESCC(=O)n1c(-c2cccs2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.COC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.[Cl-].[Cl-]
InChIInChI=1S/C18H20ClN5OS.C15H14ClN5O4.2ClH/c1-11(25)23-16(13-8-5-9-26-13)17(21-12-6-3-2-4-7-12)24-15(20)10-14(19)22-18(23)24;1-8(22)20-13(9-4-3-5-25-9)14(18-7-12(23)24-2)21-11(17)6-10(16)19-15(20)21;;/h5,8-10,12,20-21H,2-4,6-7H2,1H3;3-6,17-18H,7H2,1-2H3;2*1H
InChIKeyNTKFEUJFTTXVCL-UHFFFAOYSA-N
MW826.59 g/mol
LogP-0.64
Rot. Bonds7

About 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride

1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride (PubChem CID 142092838) has the molecular formula C33H36Cl4N10O5S and a molecular weight of 826.59 g/mol. Its IUPAC name is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride.

Molecular Properties

Compound Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride
PubChem CID142092838
Molecular FormulaC33H36Cl4N10O5S
Molecular Weight826.59 g/mol
Exact Mass824.13
IUPAC Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride
SMILESCC(=O)n1c(-c2cccs2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.COC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.[Cl-].[Cl-]
InChIInChI=1S/C18H20ClN5OS.C15H14ClN5O4.2ClH/c1-11(25)23-16(13-8-5-9-26-13)17(21-12-6-3-2-4-7-12)24-15(20)10-14(19)22-18(23)24;1-8(22)20-13(9-4-3-5-25-9)14(18-7-12(23)24-2)21-11(17)6-10(16)19-15(20)21;;/h5,8-10,12,20-21H,2-4,6-7H2,1H3;3-6,17-18H,7H2,1-2H3;2*1H
InChIKeyNTKFEUJFTTXVCL-UHFFFAOYSA-N
XLogP-0.64
TPSA193.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.59
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride with MolForge

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Related Compounds

1-Acetyl-5-amino-7-chloro-3-cyclohexylamino-2-furan-2-yl-imidazo[1,2-a]pyrimidin-1-ium chloride
CID 10112213
1-[5-Amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone
CID 10112214
1-Acetyl-5-amino-7-chloro-2-furan-2-yl-3-(methoxycarbonylmethylamino)imidazo[1,2-a]pyrimidin-1-ium chloride
CID 10179078
Methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate
CID 10179079
1-[5-Amino-7-chloro-3-(2,6-dimethylanilino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;1-[3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyridin-4-ium-1-yl]ethanone;dichloride;hydrochloride
CID 142092846
Methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;methyl 2-[(1-acetyl-2-cyclohexylimidazo[1,2-a]pyridin-4-ium-3-yl)amino]acetate;dichloride
CID 161873617
3-chloro-N-[2-(furan-2-yl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxamide
CID 121560342

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride?
The IUPAC name of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride (CID 142092838) is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride.
What is the SMILES notation for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride?
The canonical SMILES for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride is CC(=O)n1c(-c2cccs2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.COC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.[Cl-].[Cl-].
What is the InChIKey of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride?
The InChIKey is NTKFEUJFTTXVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS.C15H14ClN5O4.2ClH/c1-11(25)23-16(13-8-5-9-26-13)17(21-12-6-3-2-4-7-12)24-15(20)10-14(19)22-18(23)24;1-8(22)20-13(9-4-3-5-25-9)14(18-7-12(23)24-2)21-11(17)6-10(16)19-15(20)21;;/h5,8-10,12,20-21H,2-4,6-7H2,1H3;3-6,17-18H,7H2,1-2H3;2*1H.
What are the key properties of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride?
1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride has a molecular weight of 826.59 g/mol, XLogP of -0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-thiophen-2-ylimidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone;methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate;dichloride is sourced from PubChem (CID 142092838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).