methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride

C15H15Cl2N5O4 — CID 10179078

IUPACmethyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride
SMILESCOC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.[Cl-]
InChIInChI=1S/C15H14ClN5O4.ClH/c1-8(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;/h3-6,17-18H,7H2,1-2H3;1H
InChIKeyRUOOKNYYMNZFGT-UHFFFAOYSA-N
MW400.22 g/mol
LogP-1.63
Rot. Bonds4

About methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride

methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride (PubChem CID 10179078) has the molecular formula C15H15Cl2N5O4 and a molecular weight of 400.22 g/mol. Its IUPAC name is methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride.

Molecular Properties

Compound Namemethyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride
PubChem CID10179078
Molecular FormulaC15H15Cl2N5O4
Molecular Weight400.22 g/mol
Exact Mass399.05
IUPAC Namemethyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride
SMILESCOC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.[Cl-]
InChIInChI=1S/C15H14ClN5O4.ClH/c1-8(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;/h3-6,17-18H,7H2,1-2H3;1H
InChIKeyRUOOKNYYMNZFGT-UHFFFAOYSA-N
XLogP-1.63
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-5-methyl-N-phenylimidazo[1,2-a]pyridin-3-amine
CID 6945886
2,6-Bis(furan-2-yl)imidazo[1,2-a]pyrazin-8-amine
CID 137639818
2,2-difluoro-N-[8-(furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]acetamide
CID 162467455
Methyl 3-[(2-ethoxy-2-oxoethyl)amino]-2-(furan-2-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 154620318
methyl N-[8-(furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]carbamate
CID 157555570
Ethyl 6-(cyclopropanecarbonylamino)-8-(5-methylfuran-2-yl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 157984837
1-[8-(Furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]-3-methylurea
CID 159899663
N-[8-(furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]butanamide
CID 162027933
N-[8-(furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]propanamide
CID 162467338
N-[8-(furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]acetamide
CID 162467412
1-Ethyl-3-[8-(furan-2-yl)-2-methylimidazo[1,2-a]pyrazin-6-yl]urea
CID 162467427
N-[8-(furan-2-yl)-2-propan-2-ylimidazo[1,2-a]pyrazin-6-yl]cyclopropanecarboxamide
CID 162467428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride?
The IUPAC name of methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride (CID 10179078) is methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride.
What is the SMILES notation for methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride?
The canonical SMILES for methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride is COC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.[Cl-].
What is the InChIKey of methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride?
The InChIKey is RUOOKNYYMNZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O4.ClH/c1-8(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;/h3-6,17-18H,7H2,1-2H3;1H.
What are the key properties of methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride?
methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride has a molecular weight of 400.22 g/mol, XLogP of -1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate chloride is sourced from PubChem (CID 10179078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).