1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone

C24H25FN4O2 — CID 42802680

IUPAC1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCc1cc(N2CCN(C(=O)COCc3ccccc3)CC2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C24H25FN4O2/c1-18-14-22(27-24(26-18)20-8-5-9-21(25)15-20)28-10-12-29(13-11-28)23(30)17-31-16-19-6-3-2-4-7-19/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeySJCIDZIXZFBNSR-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 42802680) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID42802680
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESCc1cc(N2CCN(C(=O)COCc3ccccc3)CC2)nc(-c2cccc(F)c2)n1
InChIInChI=1S/C24H25FN4O2/c1-18-14-22(27-24(26-18)20-8-5-9-21(25)15-20)28-10-12-29(13-11-28)23(30)17-31-16-19-6-3-2-4-7-19/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeySJCIDZIXZFBNSR-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 42802680) is 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone is Cc1cc(N2CCN(C(=O)COCc3ccccc3)CC2)nc(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is SJCIDZIXZFBNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-18-14-22(27-24(26-18)20-8-5-9-21(25)15-20)28-10-12-29(13-11-28)23(30)17-31-16-19-6-3-2-4-7-19/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 420.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 42802680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).