(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol

C24H35FN4O2 — CID 93226021

IUPAC(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
SMILESCCCCOC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1
InChIInChI=1S/C24H35FN4O2/c1-4-5-13-31-17-22(30)16-28-9-11-29(12-10-28)24-23(18(2)26-19(3)27-24)15-20-7-6-8-21(25)14-20/h6-8,14,22,30H,4-5,9-13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyJAJYXMARDWWJPF-QFIPXVFZSA-N
MW430.57 g/mol
LogP3.12
Rot. Bonds10

About (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol

(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol (PubChem CID 93226021) has the molecular formula C24H35FN4O2 and a molecular weight of 430.57 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
PubChem CID93226021
Molecular FormulaC24H35FN4O2
Molecular Weight430.57 g/mol
Exact Mass430.27
IUPAC Name(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
SMILESCCCCOC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1
InChIInChI=1S/C24H35FN4O2/c1-4-5-13-31-17-22(30)16-28-9-11-29(12-10-28)24-23(18(2)26-19(3)27-24)15-20-7-6-8-21(25)14-20/h6-8,14,22,30H,4-5,9-13,15-17H2,1-3H3/t22-/m0/s1
InChIKeyJAJYXMARDWWJPF-QFIPXVFZSA-N
XLogP3.12
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-ethoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226012
(2S)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226005
(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226004
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 42844417
1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 46029694
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
(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226202
(2R)-1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226140
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 42682772
1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029724
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol (CID 93226021) is (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol is CCCCOC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1.
What is the InChIKey of (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is JAJYXMARDWWJPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35FN4O2/c1-4-5-13-31-17-22(30)16-28-9-11-29(12-10-28)24-23(18(2)26-19(3)27-24)15-20-7-6-8-21(25)14-20/h6-8,14,22,30H,4-5,9-13,15-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 430.57 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 93226021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).