(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

C23H21Cl2FN4O2 — CID 93296647

IUPAC(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)ncn1
InChIInChI=1S/C23H21Cl2FN4O2/c1-14-9-17(26)4-6-20(14)32-22-11-21(27-13-28-22)29-7-8-30(15(2)12-29)23(31)18-5-3-16(24)10-19(18)25/h3-6,9-11,13,15H,7-8,12H2,1-2H3/t15-/m1/s1
InChIKeyZUOJPVMXRHHXPU-OAHLLOKOSA-N
MW475.35 g/mol
LogP5.37
Rot. Bonds4

About (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone

(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 93296647) has the molecular formula C23H21Cl2FN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
PubChem CID93296647
Molecular FormulaC23H21Cl2FN4O2
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(F)ccc1Oc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)ncn1
InChIInChI=1S/C23H21Cl2FN4O2/c1-14-9-17(26)4-6-20(14)32-22-11-21(27-13-28-22)29-7-8-30(15(2)12-29)23(31)18-5-3-16(24)10-19(18)25/h3-6,9-11,13,15H,7-8,12H2,1-2H3/t15-/m1/s1
InChIKeyZUOJPVMXRHHXPU-OAHLLOKOSA-N
XLogP5.37
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 83288832
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 93292167
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 83287339
1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 93296760
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 93296770
(E)-1-[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 83276006

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone (CID 93296647) is (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is Cc1cc(F)ccc1Oc1cc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)[C@H](C)C2)ncn1.
What is the InChIKey of (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is ZUOJPVMXRHHXPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O2/c1-14-9-17(26)4-6-20(14)32-22-11-21(27-13-28-22)29-7-8-30(15(2)12-29)23(31)18-5-3-16(24)10-19(18)25/h3-6,9-11,13,15H,7-8,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone?
(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 475.35 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 93296647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).