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

C18H21Cl2N5O2 — CID 10112213

IUPAC1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone chloride
SMILESCC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.[Cl-]
InChIInChI=1S/C18H20ClN5O2.ClH/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;1H
InChIKeyFAVNUZCCEWYXKO-UHFFFAOYSA-N
MW410.31 g/mol
LogP0.53
Rot. Bonds3

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

1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone chloride (PubChem CID 10112213) has the molecular formula C18H21Cl2N5O2 and a molecular weight of 410.31 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 chloride.

Molecular Properties

Compound Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone chloride
PubChem CID10112213
Molecular FormulaC18H21Cl2N5O2
Molecular Weight410.31 g/mol
Exact Mass409.11
IUPAC Name1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone chloride
SMILESCC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.[Cl-]
InChIInChI=1S/C18H20ClN5O2.ClH/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;1H
InChIKeyFAVNUZCCEWYXKO-UHFFFAOYSA-N
XLogP0.53
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 50.53
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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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 chloride?
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 chloride (CID 10112213) is 1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone chloride.
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 chloride?
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 chloride is CC(=O)n1c(-c2ccco2)c(NC2CCCCC2)[n+]2c(N)cc(Cl)nc12.[Cl-].
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 chloride?
The InChIKey is FAVNUZCCEWYXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2.ClH/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;1H.
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 chloride?
1-[5-amino-7-chloro-3-(cyclohexylamino)-2-(furan-2-yl)imidazo[1,2-a]pyrimidin-4-ium-1-yl]ethanone chloride has a molecular weight of 410.31 g/mol, XLogP of 0.53, 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 chloride is sourced from PubChem (CID 10112213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).