4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

C24H25ClN4O2 — CID 108759695

IUPAC4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C24H25ClN4O2/c25-20-9-4-5-10-22(20)31-16-6-11-24(30)29-14-12-28(13-15-29)23-17-21(26-18-27-23)19-7-2-1-3-8-19/h1-5,7-10,17-18H,6,11-16H2
InChIKeyCGDNEXPFSQOAJM-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.30
Rot. Bonds7

About 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 108759695) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID108759695
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C24H25ClN4O2/c25-20-9-4-5-10-22(20)31-16-6-11-24(30)29-14-12-28(13-15-29)23-17-21(26-18-27-23)19-7-2-1-3-8-19/h1-5,7-10,17-18H,6,11-16H2
InChIKeyCGDNEXPFSQOAJM-UHFFFAOYSA-N
XLogP4.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121106918
3-chloro-2,2-dimethyl-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759625
4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55877115
3-[2-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-phenylpyrimidin-4-one
CID 121107345
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 108759695) is 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is O=C(CCCOc1ccccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is CGDNEXPFSQOAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c25-20-9-4-5-10-22(20)31-16-6-11-24(30)29-14-12-28(13-15-29)23-17-21(26-18-27-23)19-7-2-1-3-8-19/h1-5,7-10,17-18H,6,11-16H2.
What are the key properties of 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 436.94 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108759695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).