[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H23FN4O3 — CID 122332411

IUPAC[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1cc(N2CCN(C(=O)c3cccc(Oc4ccc(F)cc4)c3)CC2)nc(C)n1
InChIInChI=1S/C23H23FN4O3/c1-16-25-21(15-22(26-16)30-2)27-10-12-28(13-11-27)23(29)17-4-3-5-20(14-17)31-19-8-6-18(24)7-9-19/h3-9,14-15H,10-13H2,1-2H3
InChIKeyHNANETRRQUGGPW-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.69
Rot. Bonds5

About [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122332411) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122332411
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1cc(N2CCN(C(=O)c3cccc(Oc4ccc(F)cc4)c3)CC2)nc(C)n1
InChIInChI=1S/C23H23FN4O3/c1-16-25-21(15-22(26-16)30-2)27-10-12-28(13-11-27)23(29)17-4-3-5-20(14-17)31-19-8-6-18(24)7-9-19/h3-9,14-15H,10-13H2,1-2H3
InChIKeyHNANETRRQUGGPW-UHFFFAOYSA-N
XLogP3.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122332318
(3-chlorophenyl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473262
[3-(4-fluorophenoxy)phenyl]-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334469
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
(3-methoxyphenyl)-[4-(2-methyl-6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42065406
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(4-fluorophenoxy)phenyl]methanone
CID 122334178
[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336790
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 122332371
(3,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035067
(2,6-difluorophenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473437
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 122332488
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122332363

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122332411) is [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1cc(N2CCN(C(=O)c3cccc(Oc4ccc(F)cc4)c3)CC2)nc(C)n1.
What is the InChIKey of [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is HNANETRRQUGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-16-25-21(15-22(26-16)30-2)27-10-12-28(13-11-27)23(29)17-4-3-5-20(14-17)31-19-8-6-18(24)7-9-19/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 422.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenoxy)phenyl]-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122332411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).