3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C23H23ClN4O2 — CID 56537192

IUPAC3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Cl)c1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H23ClN4O2/c24-19-7-4-8-20(17-19)30-16-10-22(29)28-14-12-27(13-15-28)21-9-11-25-23(26-21)18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2
InChIKeySKRVTJXVBJSVGP-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.91
Rot. Bonds6

About 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 56537192) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID56537192
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Cl)c1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C23H23ClN4O2/c24-19-7-4-8-20(17-19)30-16-10-22(29)28-14-12-27(13-15-28)21-9-11-25-23(26-21)18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2
InChIKeySKRVTJXVBJSVGP-UHFFFAOYSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948
1-[3-(3-chlorophenoxy)propanoyl]piperidin-4-one
CID 39381768
3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
2-(2-chloro-6-fluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537530
(E)-3-(4-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537399
5-oxo-5-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpentanamide
CID 75463637
(5-chloro-1-benzofuran-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537516
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537546

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 56537192) is 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is O=C(CCOc1cccc(Cl)c1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is SKRVTJXVBJSVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-19-7-4-8-20(17-19)30-16-10-22(29)28-14-12-27(13-15-28)21-9-11-25-23(26-21)18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2.
What are the key properties of 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 422.92 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56537192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).