2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone

C16H19ClN3O2+ — CID 44785016

IUPAC2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone
SMILESCCOCc1c[n+](CC(=O)c2ccc(Cl)cc2)c(C)nc1N
InChIInChI=1S/C16H18ClN3O2/c1-3-22-10-13-8-20(11(2)19-16(13)18)9-15(21)12-4-6-14(17)7-5-12/h4-8,18H,3,9-10H2,1-2H3/p+1
InChIKeyPQWAJFSEMTXTJV-UHFFFAOYSA-O
MW320.80 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone

2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 44785016) has the molecular formula C16H19ClN3O2+ and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone
PubChem CID44785016
Molecular FormulaC16H19ClN3O2+
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone
SMILESCCOCc1c[n+](CC(=O)c2ccc(Cl)cc2)c(C)nc1N
InChIInChI=1S/C16H18ClN3O2/c1-3-22-10-13-8-20(11(2)19-16(13)18)9-15(21)12-4-6-14(17)7-5-12/h4-8,18H,3,9-10H2,1-2H3/p+1
InChIKeyPQWAJFSEMTXTJV-UHFFFAOYSA-O
XLogP2.33
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone (CID 44785016) is 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone is CCOCc1c[n+](CC(=O)c2ccc(Cl)cc2)c(C)nc1N.
What is the InChIKey of 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is PQWAJFSEMTXTJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18ClN3O2/c1-3-22-10-13-8-20(11(2)19-16(13)18)9-15(21)12-4-6-14(17)7-5-12/h4-8,18H,3,9-10H2,1-2H3/p+1.
What are the key properties of 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone?
2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 320.80 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(ethoxymethyl)-2-methylpyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 44785016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).