1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol

C26H40N4O2 — CID 46029694

IUPAC1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H40N4O2/c1-5-7-16-32-19-23(31)18-29-12-14-30(15-13-29)26-24(25(6-2)27-21(4)28-26)17-22-10-8-20(3)9-11-22/h8-11,23,31H,5-7,12-19H2,1-4H3
InChIKeyRDROBFIDUQXCSZ-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.55
Rot. Bonds11

About 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol

1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol (PubChem CID 46029694) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
PubChem CID46029694
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1
InChIInChI=1S/C26H40N4O2/c1-5-7-16-32-19-23(31)18-29-12-14-30(15-13-29)26-24(25(6-2)27-21(4)28-26)17-22-10-8-20(3)9-11-22/h8-11,23,31H,5-7,12-19H2,1-4H3
InChIKeyRDROBFIDUQXCSZ-UHFFFAOYSA-N
XLogP3.55
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
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-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226305
1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 46029720
[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate
CID 93226361
(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226021
(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 93226245
(2S)-1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226329
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 42844428

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol (CID 46029694) is 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol is CCCCOCC(O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(C)cc2)CC1.
What is the InChIKey of 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
The InChIKey is RDROBFIDUQXCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-5-7-16-32-19-23(31)18-29-12-14-30(15-13-29)26-24(25(6-2)27-21(4)28-26)17-22-10-8-20(3)9-11-22/h8-11,23,31H,5-7,12-19H2,1-4H3.
What are the key properties of 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?
1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 440.63 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 46029694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).