(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

C26H29FN4O — CID 93122424

IUPAC(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2C)CC1)c1ccccc1
InChIInChI=1S/C26H29FN4O/c1-4-23(20-9-6-5-7-10-20)26(32)31-15-13-30(14-16-31)25-18(2)19(3)28-24(29-25)21-11-8-12-22(27)17-21/h5-12,17,23H,4,13-16H2,1-3H3/t23-/m0/s1
InChIKeyKCFADRCUPBOZCB-QHCPKHFHSA-N
MW432.54 g/mol
LogP4.74
Rot. Bonds5

About (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 93122424) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID93122424
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2C)CC1)c1ccccc1
InChIInChI=1S/C26H29FN4O/c1-4-23(20-9-6-5-7-10-20)26(32)31-15-13-30(14-16-31)25-18(2)19(3)28-24(29-25)21-11-8-12-22(27)17-21/h5-12,17,23H,4,13-16H2,1-3H3/t23-/m0/s1
InChIKeyKCFADRCUPBOZCB-QHCPKHFHSA-N
XLogP4.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122418
1-[4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 50841058
(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 93122429
1,3-benzodioxol-5-yl-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802685
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
2,2-diphenyl-1-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 4677117
[3,5-bis(trifluoromethyl)phenyl]-[4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42666888
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
[4-[5-ethyl-6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42802540

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 93122424) is (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2nc(-c3cccc(F)c3)nc(C)c2C)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is KCFADRCUPBOZCB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-4-23(20-9-6-5-7-10-20)26(32)31-15-13-30(14-16-31)25-18(2)19(3)28-24(29-25)21-11-8-12-22(27)17-21/h5-12,17,23H,4,13-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 432.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93122424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).