[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone

C22H19Cl3N4O2 — CID 46167746

IUPAC[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncn2)c1
InChIInChI=1S/C22H19Cl3N4O2/c1-14-2-4-17(24)19(10-14)31-21-12-20(26-13-27-21)28-6-8-29(9-7-28)22(30)15-3-5-16(23)18(25)11-15/h2-5,10-13H,6-9H2,1H3
InChIKeyKRKGGHBBHNOFFU-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.50
Rot. Bonds4

About [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone

[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 46167746) has the molecular formula C22H19Cl3N4O2 and a molecular weight of 477.78 g/mol. Its IUPAC name is [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID46167746
Molecular FormulaC22H19Cl3N4O2
Molecular Weight477.78 g/mol
Exact Mass476.06
IUPAC Name[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncn2)c1
InChIInChI=1S/C22H19Cl3N4O2/c1-14-2-4-17(24)19(10-14)31-21-12-20(26-13-27-21)28-6-8-29(9-7-28)22(30)15-3-5-16(23)18(25)11-15/h2-5,10-13H,6-9H2,1H3
InChIKeyKRKGGHBBHNOFFU-UHFFFAOYSA-N
XLogP5.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287006
1-[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 83286990
(3,4-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822759
4-chloro-6-(2-chloro-5-methylphenoxy)pyrimidine
CID 60706705
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
4-(2-chloro-5-methylphenoxy)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine
CID 83286971
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 83290449
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 93296777
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
1-[(2R)-4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93297046

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone (CID 46167746) is [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone is Cc1ccc(Cl)c(Oc2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)ncn2)c1.
What is the InChIKey of [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is KRKGGHBBHNOFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O2/c1-14-2-4-17(24)19(10-14)31-21-12-20(26-13-27-21)28-6-8-29(9-7-28)22(30)15-3-5-16(23)18(25)11-15/h2-5,10-13H,6-9H2,1H3.
What are the key properties of [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone?
[4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 477.78 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-chloro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 46167746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).