2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone

C26H29ClN4O3 — CID 3690499

IUPAC2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H29ClN4O3/c1-18-24(16-20-4-8-22(33-3)9-5-20)26(29-19(2)28-18)31-14-12-30(13-15-31)25(32)17-34-23-10-6-21(27)7-11-23/h4-11H,12-17H2,1-3H3
InChIKeyGDILMAHYUIRFJR-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.07
Rot. Bonds7

About 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 3690499) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID3690499
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C26H29ClN4O3/c1-18-24(16-20-4-8-22(33-3)9-5-20)26(29-19(2)28-18)31-14-12-30(13-15-31)25(32)17-34-23-10-6-21(27)7-11-23/h4-11H,12-17H2,1-3H3
InChIKeyGDILMAHYUIRFJR-UHFFFAOYSA-N
XLogP4.07
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-methoxy-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633061
3-chloro-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42777474
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 42774971
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3,5-dimethoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3660741
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793
1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylsulfanylethanone
CID 42777478
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 3690499) is 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GDILMAHYUIRFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-18-24(16-20-4-8-22(33-3)9-5-20)26(29-19(2)28-18)31-14-12-30(13-15-31)25(32)17-34-23-10-6-21(27)7-11-23/h4-11H,12-17H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 481.00 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3690499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).