1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide

C21H20BrClN2O4 — CID 45047010

IUPAC1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
SMILESCOc1cc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)cc(OC)c1OC.[Br-]
InChIInChI=1S/C21H20ClN2O4.BrH/c1-26-19-10-15(11-20(27-2)21(19)28-3)17-8-9-24(13-23-17)12-18(25)14-4-6-16(22)7-5-14;/h4-11,13H,12H2,1-3H3;1H/q+1;/p-1
InChIKeyQRQXVNNGWYRYTR-UHFFFAOYSA-M
MW479.76 g/mol
LogP0.60
Rot. Bonds7

About 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide

1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide (PubChem CID 45047010) has the molecular formula C21H20BrClN2O4 and a molecular weight of 479.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
PubChem CID45047010
Molecular FormulaC21H20BrClN2O4
Molecular Weight479.76 g/mol
Exact Mass478.03
IUPAC Name1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
SMILESCOc1cc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)cc(OC)c1OC.[Br-]
InChIInChI=1S/C21H20ClN2O4.BrH/c1-26-19-10-15(11-20(27-2)21(19)28-3)17-8-9-24(13-23-17)12-18(25)14-4-6-16(22)7-5-14;/h4-11,13H,12H2,1-3H3;1H/q+1;/p-1
InChIKeyQRQXVNNGWYRYTR-UHFFFAOYSA-M
XLogP0.60
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide (CID 45047010) is 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide is COc1cc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)cc(OC)c1OC.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
The InChIKey is QRQXVNNGWYRYTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClN2O4.BrH/c1-26-19-10-15(11-20(27-2)21(19)28-3)17-8-9-24(13-23-17)12-18(25)14-4-6-16(22)7-5-14;/h4-11,13H,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide?
1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide has a molecular weight of 479.76 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 45047010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).