1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol

C24H34N4O — CID 42682772

IUPAC1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCCC(O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(C)c2)CC1
InChIInChI=1S/C24H34N4O/c1-5-6-10-22(29)17-27-11-13-28(14-12-27)24-23(19(3)25-20(4)26-24)16-21-9-7-8-18(2)15-21/h5,7-9,15,22,29H,1,6,10-14,16-17H2,2-4H3
InChIKeyBPXKULBAUNQREP-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.44
Rot. Bonds8

About 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol

1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol (PubChem CID 42682772) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
PubChem CID42682772
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
SMILESC=CCCC(O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(C)c2)CC1
InChIInChI=1S/C24H34N4O/c1-5-6-10-22(29)17-27-11-13-28(14-12-27)24-23(19(3)25-20(4)26-24)16-21-9-7-8-18(2)15-21/h5,7-9,15,22,29H,1,6,10-14,16-17H2,2-4H3
InChIKeyBPXKULBAUNQREP-UHFFFAOYSA-N
XLogP3.44
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-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
(2R)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226004
(2R)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 93226210
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 42844417
1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844418
(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226305
(2S)-1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226329
(2R)-1-ethoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226012
1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 42844428
(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226202
1-(4-methoxyphenoxy)-3-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844421
(2R)-1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226140

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The IUPAC name of 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol (CID 42682772) is 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol.
What is the SMILES notation for 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The canonical SMILES for 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol is C=CCCC(O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
The InChIKey is BPXKULBAUNQREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-5-6-10-22(29)17-27-11-13-28(14-12-27)24-23(19(3)25-20(4)26-24)16-21-9-7-8-18(2)15-21/h5,7-9,15,22,29H,1,6,10-14,16-17H2,2-4H3.
What are the key properties of 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol?
1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol has a molecular weight of 394.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 42682772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).