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

C22H20Cl2N4O2 — CID 83287821

IUPAC[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ncn2)ccc1Cl
InChIInChI=1S/C22H20Cl2N4O2/c1-15-12-16(6-7-18(15)23)30-21-13-20(25-14-26-21)27-8-10-28(11-9-27)22(29)17-4-2-3-5-19(17)24/h2-7,12-14H,8-11H2,1H3
InChIKeyPFAIOAMQJYIWTC-UHFFFAOYSA-N
MW443.33 g/mol
LogP4.85
Rot. Bonds4

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

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 83287821) has the molecular formula C22H20Cl2N4O2 and a molecular weight of 443.33 g/mol. Its IUPAC name is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID83287821
Molecular FormulaC22H20Cl2N4O2
Molecular Weight443.33 g/mol
Exact Mass442.10
IUPAC Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ncn2)ccc1Cl
InChIInChI=1S/C22H20Cl2N4O2/c1-15-12-16(6-7-18(15)23)30-21-13-20(25-14-26-21)27-8-10-28(11-9-27)22(29)17-4-2-3-5-19(17)24/h2-7,12-14H,8-11H2,1H3
InChIKeyPFAIOAMQJYIWTC-UHFFFAOYSA-N
XLogP4.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287819
[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 93296598
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 83281305
(2-chlorophenyl)-[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287006
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 83287799
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
6-(4-chloro-3-methylphenoxy)pyrimidine-4-carboxylic acid
CID 116820276
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone (CID 83287821) is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone is Cc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4Cl)CC3)ncn2)ccc1Cl.
What is the InChIKey of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is PFAIOAMQJYIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2/c1-15-12-16(6-7-18(15)23)30-21-13-20(25-14-26-21)27-8-10-28(11-9-27)22(29)17-4-2-3-5-19(17)24/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone?
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 443.33 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 83287821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).