1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide

C18H14BrCl2N2O+ — CID 126957830

IUPAC1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N2O.BrH/c19-15-6-4-13(5-7-15)18(23)11-22-9-8-17(21-12-22)14-2-1-3-16(20)10-14;/h1-10,12H,11H2;1H/q+1;
InChIKeyCVEYFUCPKDSGAI-UHFFFAOYSA-N
MW425.13 g/mol
LogP4.80
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide

1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide (PubChem CID 126957830) has the molecular formula C18H14BrCl2N2O+ and a molecular weight of 425.13 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
PubChem CID126957830
Molecular FormulaC18H14BrCl2N2O+
Molecular Weight425.13 g/mol
Exact Mass422.97
IUPAC Name1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
SMILESBr.O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N2O.BrH/c19-15-6-4-13(5-7-15)18(23)11-22-9-8-17(21-12-22)14-2-1-3-16(20)10-14;/h1-10,12H,11H2;1H/q+1;
InChIKeyCVEYFUCPKDSGAI-UHFFFAOYSA-N
XLogP4.80
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.13
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-naphthalen-1-ylethanone bromide
CID 45047342
1-(4-chlorophenyl)-2-[4-(3,4,5-trimethoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45047010
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 51056435
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide bromide
CID 45053574
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide (CID 126957830) is 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide is Br.O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide?
The InChIKey is CVEYFUCPKDSGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N2O.BrH/c19-15-6-4-13(5-7-15)18(23)11-22-9-8-17(21-12-22)14-2-1-3-16(20)10-14;/h1-10,12H,11H2;1H/q+1;.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide?
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide has a molecular weight of 425.13 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 126957830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).