2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C23H23ClN4O3 — CID 50841077

IUPAC2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)ncn2)c1
InChIInChI=1S/C23H23ClN4O3/c1-30-20-4-2-3-17(13-20)21-14-22(26-16-25-21)27-9-11-28(12-10-27)23(29)15-31-19-7-5-18(24)6-8-19/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeyXEKWGVRLUSHMKT-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 50841077) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID50841077
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)ncn2)c1
InChIInChI=1S/C23H23ClN4O3/c1-30-20-4-2-3-17(13-20)21-14-22(26-16-25-21)27-9-11-28(12-10-27)23(29)15-31-19-7-5-18(24)6-8-19/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeyXEKWGVRLUSHMKT-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-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
N-[(2R)-butan-2-yl]-4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 95084678
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121106826
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121106959
2-(4-chlorophenoxy)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 110602062
2-(2-methoxy-4-methylphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56764814
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 50841077) is 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1cccc(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)ncn2)c1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XEKWGVRLUSHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-30-20-4-2-3-17(13-20)21-14-22(26-16-25-21)27-9-11-28(12-10-27)23(29)15-31-19-7-5-18(24)6-8-19/h2-8,13-14,16H,9-12,15H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[6-(3-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-(4-chlorophenoxy)-1-[4-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50841077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).