2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C21H26FN5O2 — CID 122339473

IUPAC2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccccc3F)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C21H26FN5O2/c1-16-14-19(24-21(23-16)27-8-4-5-9-27)25-10-12-26(13-11-25)20(28)15-29-18-7-3-2-6-17(18)22/h2-3,6-7,14H,4-5,8-13,15H2,1H3
InChIKeyVWBDYFRPGBSLTA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.25
Rot. Bonds5

About 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122339473) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122339473
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)COc3ccccc3F)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C21H26FN5O2/c1-16-14-19(24-21(23-16)27-8-4-5-9-27)25-10-12-26(13-11-25)20(28)15-29-18-7-3-2-6-17(18)22/h2-3,6-7,14H,4-5,8-13,15H2,1H3
InChIKeyVWBDYFRPGBSLTA-UHFFFAOYSA-N
XLogP2.25
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339470
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
2-(2-fluorophenoxy)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334635
2-(2-fluorophenoxy)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122346354
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 122351688
2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344765
N-(2-fluorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921706
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055
3,3,3-trifluoro-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122339575
N-(2,6-difluorophenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122339434
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122339473) is 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)COc3ccccc3F)CC2)nc(N2CCCC2)n1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is VWBDYFRPGBSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-16-14-19(24-21(23-16)27-8-4-5-9-27)25-10-12-26(13-11-25)20(28)15-29-18-7-3-2-6-17(18)22/h2-3,6-7,14H,4-5,8-13,15H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 399.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122339473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).