2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine

C21H21ClN4O — CID 2838087

IUPAC2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc(Oc2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C21H21ClN4O/c22-18-5-7-19(8-6-18)27-20-4-1-3-17(15-20)16-25-11-13-26(14-12-25)21-23-9-2-10-24-21/h1-10,15H,11-14,16H2
InChIKeyOKGBRVPXHREWSW-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.24
Rot. Bonds5

About 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine

2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 2838087) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID2838087
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc(Oc2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIInChI=1S/C21H21ClN4O/c22-18-5-7-19(8-6-18)27-20-4-1-3-17(15-20)16-25-11-13-26(14-12-25)21-23-9-2-10-24-21/h1-10,15H,11-14,16H2
InChIKeyOKGBRVPXHREWSW-UHFFFAOYSA-N
XLogP4.24
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 2838087) is 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine is Clc1ccc(Oc2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1.
What is the InChIKey of 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is OKGBRVPXHREWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-18-5-7-19(8-6-18)27-20-4-1-3-17(15-20)16-25-11-13-26(14-12-25)21-23-9-2-10-24-21/h1-10,15H,11-14,16H2.
What are the key properties of 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine?
2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 380.88 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 2838087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).