2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C22H30N4O4 — CID 91633193

IUPAC2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1
InChIInChI=1S/C22H30N4O4/c1-16-23-20(14-28-2)19(13-17-6-5-7-18(12-17)30-4)22(24-16)26-10-8-25(9-11-26)21(27)15-29-3/h5-7,12H,8-11,13-15H2,1-4H3
InChIKeyJZXWVUPMDSJKAJ-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.83
Rot. Bonds8

About 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91633193) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91633193
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1
InChIInChI=1S/C22H30N4O4/c1-16-23-20(14-28-2)19(13-17-6-5-7-18(12-17)30-4)22(24-16)26-10-8-25(9-11-26)21(27)15-29-3/h5-7,12H,8-11,13-15H2,1-4H3
InChIKeyJZXWVUPMDSJKAJ-UHFFFAOYSA-N
XLogP1.83
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[4-[6-(methoxymethyl)-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 42811120
4-(4-ethylsulfonylpiperazin-1-yl)-6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidine
CID 83286418
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 83279385
2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
(3S)-1-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122025
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 83286476
4-[6-(methoxymethyl)-2-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83286397
1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83287112
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4564256
1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 83281387
1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83282860

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91633193) is 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(OC)c2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JZXWVUPMDSJKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16-23-20(14-28-2)19(13-17-6-5-7-18(12-17)30-4)22(24-16)26-10-8-25(9-11-26)21(27)15-29-3/h5-7,12H,8-11,13-15H2,1-4H3.
What are the key properties of 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91633193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).