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

C27H31FN4O — CID 93122033

IUPAC(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C27H31FN4O/c1-4-23(21-10-6-5-7-11-21)27(33)32-16-14-31(15-17-32)26-24(19(2)29-20(3)30-26)18-22-12-8-9-13-25(22)28/h5-13,23H,4,14-18H2,1-3H3/t23-/m0/s1
InChIKeyHHJQPLOWGPNALE-QHCPKHFHSA-N
MW446.57 g/mol
LogP4.67
Rot. Bonds6

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

(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 93122033) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID93122033
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C27H31FN4O/c1-4-23(21-10-6-5-7-11-21)27(33)32-16-14-31(15-17-32)26-24(19(2)29-20(3)30-26)18-22-12-8-9-13-25(22)28/h5-13,23H,4,14-18H2,1-3H3/t23-/m0/s1
InChIKeyHHJQPLOWGPNALE-QHCPKHFHSA-N
XLogP4.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286372
N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 46131275
[4-[2-butan-2-yl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 83286351
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283147
(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122418
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286373
cyclopropyl-[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83286462
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(2R)-1-[4-[2,6-dimethyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]butan-2-ol
CID 93225959

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 93122033) is (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2F)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is HHJQPLOWGPNALE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-4-23(21-10-6-5-7-11-21)27(33)32-16-14-31(15-17-32)26-24(19(2)29-20(3)30-26)18-22-12-8-9-13-25(22)28/h5-13,23H,4,14-18H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 446.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93122033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).