1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C22H29FN4O — CID 83281555

IUPAC1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCC(C)c1nc(C)c(Cc2ccccc2F)c(N2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C22H29FN4O/c1-5-15(2)21-24-16(3)19(14-18-8-6-7-9-20(18)23)22(25-21)27-12-10-26(11-13-27)17(4)28/h6-9,15H,5,10-14H2,1-4H3
InChIKeyKRWIKRWLPGKVLX-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 83281555) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID83281555
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCC(C)c1nc(C)c(Cc2ccccc2F)c(N2CCN(C(C)=O)CC2)n1
InChIInChI=1S/C22H29FN4O/c1-5-15(2)21-24-16(3)19(14-18-8-6-7-9-20(18)23)22(25-21)27-12-10-26(11-13-27)17(4)28/h6-9,15H,5,10-14H2,1-4H3
InChIKeyKRWIKRWLPGKVLX-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 83281555) is 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CCC(C)c1nc(C)c(Cc2ccccc2F)c(N2CCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is KRWIKRWLPGKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-5-15(2)21-24-16(3)19(14-18-8-6-7-9-20(18)23)22(25-21)27-12-10-26(11-13-27)17(4)28/h6-9,15H,5,10-14H2,1-4H3.
What are the key properties of 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 384.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 83281555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).