[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H21ClN4O2 — CID 9243250

IUPAC[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H21ClN4O2/c23-19-6-8-20(9-7-19)29-16-17-2-4-18(5-3-17)21(28)26-12-14-27(15-13-26)22-24-10-1-11-25-22/h1-11H,12-16H2
InChIKeyNCYBUSRWNFFYLC-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.67
Rot. Bonds5

About [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 9243250) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID9243250
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H21ClN4O2/c23-19-6-8-20(9-7-19)29-16-17-2-4-18(5-3-17)21(28)26-12-14-27(15-13-26)22-24-10-1-11-25-22/h1-11H,12-16H2
InChIKeyNCYBUSRWNFFYLC-UHFFFAOYSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55821680
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 59768517
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329644
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
(4-phenylmethoxyphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371349
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 9243250) is [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NCYBUSRWNFFYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-19-6-8-20(9-7-19)29-16-17-2-4-18(5-3-17)21(28)26-12-14-27(15-13-26)22-24-10-1-11-25-22/h1-11H,12-16H2.
What are the key properties of [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 408.89 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9243250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).