1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone

C23H23ClN4O3 — CID 93296532

IUPAC1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
SMILESC[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1C(=O)COc1ccccc1
InChIInChI=1S/C23H23ClN4O3/c1-17-14-27(11-12-28(17)23(29)15-30-19-5-3-2-4-6-19)21-13-22(26-16-25-21)31-20-9-7-18(24)8-10-20/h2-10,13,16-17H,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyFEMDSUADFKHVTL-KRWDZBQOSA-N
MW438.92 g/mol
LogP4.04
Rot. Bonds6

About 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone

1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone (PubChem CID 93296532) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
PubChem CID93296532
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
SMILESC[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1C(=O)COc1ccccc1
InChIInChI=1S/C23H23ClN4O3/c1-17-14-27(11-12-28(17)23(29)15-30-19-5-3-2-4-6-19)21-13-22(26-16-25-21)31-20-9-7-18(24)8-10-20/h2-10,13,16-17H,11-12,14-15H2,1H3/t17-/m0/s1
InChIKeyFEMDSUADFKHVTL-KRWDZBQOSA-N
XLogP4.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
1-[(2S)-2-methyl-4-(6-phenoxypyrimidin-4-yl)piperazin-1-yl]pentan-1-one
CID 93295764
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
1-[4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42872707
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 83281297
1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340856
1-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340857
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone (CID 93296532) is 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone is C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CCN1C(=O)COc1ccccc1.
What is the InChIKey of 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone?
The InChIKey is FEMDSUADFKHVTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-17-14-27(11-12-28(17)23(29)15-30-19-5-3-2-4-6-19)21-13-22(26-16-25-21)31-20-9-7-18(24)8-10-20/h2-10,13,16-17H,11-12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone?
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone has a molecular weight of 438.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 93296532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).