1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone

C25H27FN4O2 — CID 46131228

IUPAC1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1nc(C)c(Cc2ccccc2F)c(N2CCN(C(=O)COc3ccccc3)CC2)n1
InChIInChI=1S/C25H27FN4O2/c1-18-22(16-20-8-6-7-11-23(20)26)25(28-19(2)27-18)30-14-12-29(13-15-30)24(31)17-32-21-9-4-3-5-10-21/h3-11H,12-17H2,1-2H3
InChIKeyMDSDQRVFDGPTEG-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.55
Rot. Bonds6

About 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 46131228) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID46131228
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCc1nc(C)c(Cc2ccccc2F)c(N2CCN(C(=O)COc3ccccc3)CC2)n1
InChIInChI=1S/C25H27FN4O2/c1-18-22(16-20-8-6-7-11-23(20)26)25(28-19(2)27-18)30-14-12-29(13-15-30)24(31)17-32-21-9-4-3-5-10-21/h3-11H,12-17H2,1-2H3
InChIKeyMDSDQRVFDGPTEG-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6914628
rac-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 16043268
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647879
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647880
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647881
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-ethyl-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647887
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647888
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-ethoxypropyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647905
4-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 44407308
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647870
(2S)-6-(2,4-Diamino-6-ethylpyrimidin-5-YL)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3(4H)-one
CID 20843156
N-(3-methoxypropyl)-2-{4-[4-(2-pyridinyl)-2-pyrimidinyl]phenoxy}acetamide
CID 4252590

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone (CID 46131228) is 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone is Cc1nc(C)c(Cc2ccccc2F)c(N2CCN(C(=O)COc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is MDSDQRVFDGPTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-18-22(16-20-8-6-7-11-23(20)26)25(28-19(2)27-18)30-14-12-29(13-15-30)24(31)17-32-21-9-4-3-5-10-21/h3-11H,12-17H2,1-2H3.
What are the key properties of 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 434.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 46131228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).