(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol

C23H31FN4O — CID 93226004

IUPAC(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H31FN4O/c1-4-5-9-21(29)16-27-10-12-28(13-11-27)23-22(17(2)25-18(3)26-23)15-19-7-6-8-20(24)14-19/h4,6-8,14,21,29H,1,5,9-13,15-16H2,2-3H3/t21-/m1/s1
InChIKeyNYUCISYUEGSYAO-OAQYLSRUSA-N
MW398.53 g/mol
LogP3.27
Rot. Bonds8

About (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol

(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol (PubChem CID 93226004) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
PubChem CID93226004
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H31FN4O/c1-4-5-9-21(29)16-27-10-12-28(13-11-27)23-22(17(2)25-18(3)26-23)15-19-7-6-8-20(24)14-19/h4,6-8,14,21,29H,1,5,9-13,15-16H2,2-3H3/t21-/m1/s1
InChIKeyNYUCISYUEGSYAO-OAQYLSRUSA-N
XLogP3.27
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226005
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 42682772
(2R)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 93226210
(2R)-1-ethoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226012
(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226021
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 42844417
(2R)-1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226140
(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226305
1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844418
1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 46029592
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226202

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol (CID 93226004) is (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol is C=CCC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1.
What is the InChIKey of (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The InChIKey is NYUCISYUEGSYAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-4-5-9-21(29)16-27-10-12-28(13-11-27)23-22(17(2)25-18(3)26-23)15-19-7-6-8-20(24)14-19/h4,6-8,14,21,29H,1,5,9-13,15-16H2,2-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol has a molecular weight of 398.53 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 93226004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).