1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

C24H36N4O4 — CID 30851907

IUPAC1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CNCCc2nc(C)cc(C)n2)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C24H36N4O4/c1-17-12-18(2)27-24(26-17)6-9-25-14-19-4-5-22(23(13-19)31-3)32-16-21(30)15-28-10-7-20(29)8-11-28/h4-5,12-13,20-21,25,29-30H,6-11,14-16H2,1-3H3/t21-/m0/s1
InChIKeyUVTCNHXBDBPVHE-NRFANRHFSA-N
MW444.58 g/mol
LogP1.63
Rot. Bonds11

About 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 30851907) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID30851907
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CNCCc2nc(C)cc(C)n2)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C24H36N4O4/c1-17-12-18(2)27-24(26-17)6-9-25-14-19-4-5-22(23(13-19)31-3)32-16-21(30)15-28-10-7-20(29)8-11-28/h4-5,12-13,20-21,25,29-30H,6-11,14-16H2,1-3H3/t21-/m0/s1
InChIKeyUVTCNHXBDBPVHE-NRFANRHFSA-N
XLogP1.63
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-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

1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
1-[2-hydroxy-3-[2-methoxy-4-[[3-(4-methyl-1,3-thiazol-5-yl)propylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 45211381
1-(azocan-1-yl)-3-[4-[[(4,6-dimethylpyrimidin-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45251722
1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45232482
1-[(2R)-2-hydroxy-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 42519703
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 42393375
1-[(2S)-2-hydroxy-3-[2-methoxy-4-[[(3-methylsulfanylphenyl)methylamino]methyl]phenoxy]propyl]piperidin-4-ol
CID 42212119
1-[(2S)-2-hydroxy-3-[4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
CID 26315056
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[2-methoxy-4-[[2-(2-methylphenyl)ethylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245131

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 30851907) is 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is COc1cc(CNCCc2nc(C)cc(C)n2)ccc1OC[C@@H](O)CN1CCC(O)CC1.
What is the InChIKey of 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is UVTCNHXBDBPVHE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-17-12-18(2)27-24(26-17)6-9-25-14-19-4-5-22(23(13-19)31-3)32-16-21(30)15-28-10-7-20(29)8-11-28/h4-5,12-13,20-21,25,29-30H,6-11,14-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 444.58 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 30851907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).