2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C23H23ClN4O3 — CID 90516926

IUPAC2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4Cl)CC3)ncn2)cc1
InChIInChI=1S/C23H23ClN4O3/c1-30-18-8-6-17(7-9-18)20-14-22(26-16-25-20)27-10-12-28(13-11-27)23(29)15-31-21-5-3-2-4-19(21)24/h2-9,14,16H,10-13,15H2,1H3
InChIKeyQHCNDMAGIQPXBE-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.53
Rot. Bonds6

About 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 90516926) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID90516926
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4Cl)CC3)ncn2)cc1
InChIInChI=1S/C23H23ClN4O3/c1-30-18-8-6-17(7-9-18)20-14-22(26-16-25-20)27-10-12-28(13-11-27)23(29)15-31-21-5-3-2-4-19(21)24/h2-9,14,16H,10-13,15H2,1H3
InChIKeyQHCNDMAGIQPXBE-UHFFFAOYSA-N
XLogP3.53
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56764814
4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759695
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121106959
2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 50841077
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
N-(2-methoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103891
2-ethyl-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 90516855
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90519445

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 90516926) is 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccc(-c2cc(N3CCN(C(=O)COc4ccccc4Cl)CC3)ncn2)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is QHCNDMAGIQPXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-30-18-8-6-17(7-9-18)20-14-22(26-16-25-20)27-10-12-28(13-11-27)23(29)15-31-21-5-3-2-4-19(21)24/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 438.92 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90516926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).