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

C15H15ClN5O4+ — CID 10179079

IUPACmethyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate
SMILESCOC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12
InChIInChI=1S/C15H14ClN5O4/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/p+1
InChIKeySVFLURLCRDJESP-UHFFFAOYSA-O
MW364.77 g/mol
LogP1.36
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

methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate (PubChem CID 10179079) has the molecular formula C15H15ClN5O4+ and a molecular weight of 364.77 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.

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
PubChem CID10179079
Molecular FormulaC15H15ClN5O4+
Molecular Weight364.77 g/mol
Exact Mass364.08
IUPAC Namemethyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate
SMILESCOC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12
InChIInChI=1S/C15H14ClN5O4/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/p+1
InChIKeySVFLURLCRDJESP-UHFFFAOYSA-O
XLogP1.36
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.77
LogP ≤ 51.36
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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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?
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 (CID 10179079) is methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate.
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?
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 is COC(=O)CNc1c(-c2ccco2)n(C(C)=O)c2nc(Cl)cc(N)[n+]12.
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?
The InChIKey is SVFLURLCRDJESP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14ClN5O4/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/p+1.
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?
methyl 2-[[1-acetyl-5-amino-7-chloro-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-3-yl]amino]acetate has a molecular weight of 364.77 g/mol, XLogP of 1.36, 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 is sourced from PubChem (CID 10179079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).