2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide

C17H22BrN3O3 — CID 17386099

IUPAC2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\nc(C)n(CC(=O)c2ccc(OC)cc2)cc1COCC
InChIInChI=1S/C17H21N3O3.BrH/c1-4-23-11-14-9-20(12(2)19-17(14)18)10-16(21)13-5-7-15(22-3)8-6-13;/h5-9,18H,4,10-11H2,1-3H3;1H/b18-17-;
InChIKeyJPPXHIBEQGXHKA-YBFBCAGJSA-N
MW396.29 g/mol
LogP2.68
Rot. Bonds7

About 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide

2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide (PubChem CID 17386099) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
PubChem CID17386099
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\nc(C)n(CC(=O)c2ccc(OC)cc2)cc1COCC
InChIInChI=1S/C17H21N3O3.BrH/c1-4-23-11-14-9-20(12(2)19-17(14)18)10-16(21)13-5-7-15(22-3)8-6-13;/h5-9,18H,4,10-11H2,1-3H3;1H/b18-17-;
InChIKeyJPPXHIBEQGXHKA-YBFBCAGJSA-N
XLogP2.68
TPSA77.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide
CID 21233514
2-(6-imino-2,4-dimethylpyrimidin-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17369955
2-(2-imino-1,3-thiazol-3-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 44789313
2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone
CID 1493620
1-[2-(4-methoxyphenyl)-2-oxoethyl]-4-methylpyridin-2-one
CID 62963387
5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83133721
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-2-one
CID 3613551
2-(4,5-dimethyl-2H-1,3-thiazol-3-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 173113547
2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17037441
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 62129687

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide (CID 17386099) is 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide is Br.[H]/N=c1\nc(C)n(CC(=O)c2ccc(OC)cc2)cc1COCC.
What is the InChIKey of 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The InChIKey is JPPXHIBEQGXHKA-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H21N3O3.BrH/c1-4-23-11-14-9-20(12(2)19-17(14)18)10-16(21)13-5-7-15(22-3)8-6-13;/h5-9,18H,4,10-11H2,1-3H3;1H/b18-17-;.
What are the key properties of 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide has a molecular weight of 396.29 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethoxymethyl)-4-imino-2-methylpyrimidin-1-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 17386099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).