[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone

C23H23ClN4O2 — CID 83287799

IUPAC[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4)C(C)C3)ncn2)ccc1Cl
InChIInChI=1S/C23H23ClN4O2/c1-16-12-19(8-9-20(16)24)30-22-13-21(25-15-26-22)27-10-11-28(17(2)14-27)23(29)18-6-4-3-5-7-18/h3-9,12-13,15,17H,10-11,14H2,1-2H3
InChIKeyUCXDGFSWZSZZKQ-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.58
Rot. Bonds4

About [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone

[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 83287799) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID83287799
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4)C(C)C3)ncn2)ccc1Cl
InChIInChI=1S/C23H23ClN4O2/c1-16-12-19(8-9-20(16)24)30-22-13-21(25-15-26-22)27-10-11-28(17(2)14-27)23(29)18-6-4-3-5-7-18/h3-9,12-13,15,17H,10-11,14H2,1-2H3
InChIKeyUCXDGFSWZSZZKQ-UHFFFAOYSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
1-[(2R)-4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 93296593
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 24715350
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone (CID 83287799) is [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone is Cc1cc(Oc2cc(N3CCN(C(=O)c4ccccc4)C(C)C3)ncn2)ccc1Cl.
What is the InChIKey of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is UCXDGFSWZSZZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-16-12-19(8-9-20(16)24)30-22-13-21(25-15-26-22)27-10-11-28(17(2)14-27)23(29)18-6-4-3-5-7-18/h3-9,12-13,15,17H,10-11,14H2,1-2H3.
What are the key properties of [4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone?
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 422.92 g/mol, XLogP of 4.58, 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]-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 83287799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).