2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

C21H21N2O4+ — CID 4155155

IUPAC2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccc(OC)c(OC)c3)nc2)cc1
InChIInChI=1S/C21H21N2O4/c1-25-17-7-4-15(5-8-17)19(24)13-23-11-10-18(22-14-23)16-6-9-20(26-2)21(12-16)27-3/h4-12,14H,13H2,1-3H3/q+1
InChIKeyHMDFTYINUXJNQE-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.94
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 4155155) has the molecular formula C21H21N2O4+ and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID4155155
Molecular FormulaC21H21N2O4+
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccc(-c3ccc(OC)c(OC)c3)nc2)cc1
InChIInChI=1S/C21H21N2O4/c1-25-17-7-4-15(5-8-17)19(24)13-23-11-10-18(22-14-23)16-6-9-20(26-2)21(12-16)27-3/h4-12,14H,13H2,1-3H3/q+1
InChIKeyHMDFTYINUXJNQE-UHFFFAOYSA-N
XLogP2.94
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.94
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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Related Compounds

1-(4-methoxyphenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44722187
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 51056435
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047405
1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047010
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4248852
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 4155155) is 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[n+]2ccc(-c3ccc(OC)c(OC)c3)nc2)cc1.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is HMDFTYINUXJNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O4/c1-25-17-7-4-15(5-8-17)19(24)13-23-11-10-18(22-14-23)16-6-9-20(26-2)21(12-16)27-3/h4-12,14H,13H2,1-3H3/q+1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 365.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 4155155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).