(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

C24H25ClN4O3 — CID 83286902

IUPAC(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3cccc(Cl)c3)C(C)C2)ncn1
InChIInChI=1S/C24H25ClN4O3/c1-16-7-8-20(21(11-16)31-3)32-23-13-22(26-15-27-23)28-9-10-29(17(2)14-28)24(30)18-5-4-6-19(25)12-18/h4-8,11-13,15,17H,9-10,14H2,1-3H3
InChIKeyQLKIBVIJUDKVIZ-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.59
Rot. Bonds5

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

(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 83286902) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID83286902
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCOc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3cccc(Cl)c3)C(C)C2)ncn1
InChIInChI=1S/C24H25ClN4O3/c1-16-7-8-20(21(11-16)31-3)32-23-13-22(26-15-27-23)28-9-10-29(17(2)14-28)24(30)18-5-4-6-19(25)12-18/h4-8,11-13,15,17H,9-10,14H2,1-3H3
InChIKeyQLKIBVIJUDKVIZ-UHFFFAOYSA-N
XLogP4.59
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 83286913
[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296537
(4-fluorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 42807364
[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 83286952
1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296533
2-methoxy-1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 93296665
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113
3-chloro-1-[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296658
[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93340686
[4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 42872695
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 83286902) is (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is COc1cc(C)ccc1Oc1cc(N2CCN(C(=O)c3cccc(Cl)c3)C(C)C2)ncn1.
What is the InChIKey of (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is QLKIBVIJUDKVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16-7-8-20(21(11-16)31-3)32-23-13-22(26-15-27-23)28-9-10-29(17(2)14-28)24(30)18-5-4-6-19(25)12-18/h4-8,11-13,15,17H,9-10,14H2,1-3H3.
What are the key properties of (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 452.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 83286902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).