1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

C24H24ClFN4O3 — CID 93296747

IUPAC1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@H]1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)COCc1ccccc1
InChIInChI=1S/C24H24ClFN4O3/c1-17-13-29(9-10-30(17)24(31)15-32-14-18-5-3-2-4-6-18)22-12-23(28-16-27-22)33-19-7-8-21(26)20(25)11-19/h2-8,11-12,16-17H,9-10,13-15H2,1H3/t17-/m0/s1
InChIKeyRLNJFRXCNCMRBM-KRWDZBQOSA-N
MW470.93 g/mol
LogP4.32
Rot. Bonds7

About 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 93296747) has the molecular formula C24H24ClFN4O3 and a molecular weight of 470.93 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID93296747
Molecular FormulaC24H24ClFN4O3
Molecular Weight470.93 g/mol
Exact Mass470.15
IUPAC Name1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESC[C@H]1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)COCc1ccccc1
InChIInChI=1S/C24H24ClFN4O3/c1-17-13-29(9-10-30(17)24(31)15-32-14-18-5-3-2-4-6-18)22-12-23(28-16-27-22)33-19-7-8-21(26)20(25)11-19/h2-8,11-12,16-17H,9-10,13-15H2,1H3/t17-/m0/s1
InChIKeyRLNJFRXCNCMRBM-KRWDZBQOSA-N
XLogP4.32
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296566
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296736
1-[(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296990
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93340696
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-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 93296919
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 83281225
1-[4-[6-(3-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 83281254
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-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (CID 93296747) is 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is C[C@H]1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)COCc1ccccc1.
What is the InChIKey of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is RLNJFRXCNCMRBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24ClFN4O3/c1-17-13-29(9-10-30(17)24(31)15-32-14-18-5-3-2-4-6-18)22-12-23(28-16-27-22)33-19-7-8-21(26)20(25)11-19/h2-8,11-12,16-17H,9-10,13-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 470.93 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 93296747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).