(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol

C27H32N4O — CID 93224590

IUPAC(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-4-27(3,32)20-30-15-17-31(18-16-30)26-24(19-22-11-7-5-8-12-22)21(2)28-25(29-26)23-13-9-6-10-14-23/h4-14,32H,1,15-20H2,2-3H3/t27-/m0/s1
InChIKeyCZJDESNEMNCRSM-MHZLTWQESA-N
MW428.58 g/mol
LogP4.10
Rot. Bonds7

About (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol

(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol (PubChem CID 93224590) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
PubChem CID93224590
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol
SMILESC=C[C@](C)(O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O/c1-4-27(3,32)20-30-15-17-31(18-16-30)26-24(19-22-11-7-5-8-12-22)21(2)28-25(29-26)23-13-9-6-10-14-23/h4-14,32H,1,15-20H2,2-3H3/t27-/m0/s1
InChIKeyCZJDESNEMNCRSM-MHZLTWQESA-N
XLogP4.10
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029643
(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 93226093
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 46029580
1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 46029519
1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844368
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 42844354
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42665262
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylbut-3-en-2-ol
CID 42844320

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol (CID 93224590) is (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol is C=C[C@](C)(O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol?
The InChIKey is CZJDESNEMNCRSM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O/c1-4-27(3,32)20-30-15-17-31(18-16-30)26-24(19-22-11-7-5-8-12-22)21(2)28-25(29-26)23-13-9-6-10-14-23/h4-14,32H,1,15-20H2,2-3H3/t27-/m0/s1.
What are the key properties of (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol?
(2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol has a molecular weight of 428.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 93224590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).