(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol

C25H36N4O — CID 93226305

IUPAC(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C25H36N4O/c1-5-7-8-22(30)18-28-13-15-29(16-14-28)25-23(24(6-2)26-20(4)27-25)17-21-11-9-19(3)10-12-21/h5,9-12,22,30H,1,6-8,13-18H2,2-4H3/t22-/m0/s1
InChIKeyORHHVPOAYQJHQJ-QFIPXVFZSA-N
MW408.59 g/mol
LogP3.70
Rot. Bonds9

About (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol

(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol (PubChem CID 93226305) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
PubChem CID93226305
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C25H36N4O/c1-5-7-8-22(30)18-28-13-15-29(16-14-28)25-23(24(6-2)26-20(4)27-25)17-21-11-9-19(3)10-12-21/h5,9-12,22,30H,1,6-8,13-18H2,2-4H3/t22-/m0/s1
InChIKeyORHHVPOAYQJHQJ-QFIPXVFZSA-N
XLogP3.70
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42844424
(2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226293
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 46029681
(2R)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 93226210
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-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 42682772
(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-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029724
(2S)-1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226329
(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol
CID 93226406
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol (CID 93226305) is (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol is C=CCC[C@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The InChIKey is ORHHVPOAYQJHQJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N4O/c1-5-7-8-22(30)18-28-13-15-29(16-14-28)25-23(24(6-2)26-20(4)27-25)17-21-11-9-19(3)10-12-21/h5,9-12,22,30H,1,6-8,13-18H2,2-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol has a molecular weight of 408.59 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 93226305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).