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

C18H21ClN5O2+ — CID 10112214

IUPAC1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone
SMILESCC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12
InChIInChI=1S/C18H20ClN5O2/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/h5,8-10,12,20-21H,2-4,6-7H2,1H3/p+1
InChIKeyUYKMPKTVRHFUFG-UHFFFAOYSA-O
MW374.85 g/mol
LogP3.52
Rot. Bonds3

About 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone

1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone (PubChem CID 10112214) has the molecular formula C18H21ClN5O2+ and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone
PubChem CID10112214
Molecular FormulaC18H21ClN5O2+
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone
SMILESCC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12
InChIInChI=1S/C18H20ClN5O2/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/h5,8-10,12,20-21H,2-4,6-7H2,1H3/p+1
InChIKeyUYKMPKTVRHFUFG-UHFFFAOYSA-O
XLogP3.52
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2-chlorophenyl)methyl]-6-(furan-2-yl)purine-9-carboxamide
CID 10270416
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
2-(furan-2-yl)-5-methyl-N-phenylimidazo[1,2-a]pyridin-3-amine
CID 6945886
2-(5-methylfuran-2-yl)-N-phenylimidazo[1,2-a]pyrazin-3-amine
CID 5308934
2-amino-6-(furan-2-yl)-N-[(1S)-1-phenylethyl]purine-9-carboxamide
CID 10291405
N-benzyl-6-(furan-2-yl)-2-methylpurine-9-carboxamide
CID 44449493
2-amino-6-(furan-2-yl)-N-[(1R)-1-phenylethyl]purine-9-carboxamide
CID 44449591
2-amino-6-(furan-2-yl)-N-phenylpurine-9-carboxamide
CID 44449626
N-[(3R)-1-[3-(2-furyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217255
1-amino-N-(furan-2-ylmethyl)pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 168288299
N-benzyl-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 808816
2-Amino-1-furan-2-ylmethyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (2-methoxy-ethyl)-amide
CID 1877178

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone?
The IUPAC name of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone (CID 10112214) is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone is CC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.
What is the InChIKey of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone?
The InChIKey is UYKMPKTVRHFUFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN5O2/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/h5,8-10,12,20-21H,2-4,6-7H2,1H3/p+1.
What are the key properties of 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone?
1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone has a molecular weight of 374.85 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone is sourced from PubChem (CID 10112214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).