1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone

C23H23ClN4O2 — CID 83281254

IUPAC1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCC1CN(c2cc(Oc3cccc(Cl)c3)ncn2)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C23H23ClN4O2/c1-17-15-27(10-11-28(17)23(29)12-18-6-3-2-4-7-18)21-14-22(26-16-25-21)30-20-9-5-8-19(24)13-20/h2-9,13-14,16-17H,10-12,15H2,1H3
InChIKeyWAJWGSDUQXEUAU-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.20
Rot. Bonds5

About 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone

1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 83281254) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
PubChem CID83281254
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCC1CN(c2cc(Oc3cccc(Cl)c3)ncn2)CCN1C(=O)Cc1ccccc1
InChIInChI=1S/C23H23ClN4O2/c1-17-15-27(10-11-28(17)23(29)12-18-6-3-2-4-7-18)21-14-22(26-16-25-21)30-20-9-5-8-19(24)13-20/h2-9,13-14,16-17H,10-12,15H2,1H3
InChIKeyWAJWGSDUQXEUAU-UHFFFAOYSA-N
XLogP4.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methyl-4-[6-(3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83287924
1-[4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42872707
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
1-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 83289350
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296566
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone (CID 83281254) is 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone is CC1CN(c2cc(Oc3cccc(Cl)c3)ncn2)CCN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is WAJWGSDUQXEUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-17-15-27(10-11-28(17)23(29)12-18-6-3-2-4-7-18)21-14-22(26-16-25-21)30-20-9-5-8-19(24)13-20/h2-9,13-14,16-17H,10-12,15H2,1H3.
What are the key properties of 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone?
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 422.92 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 83281254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).