(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol

C21H30N4O3 — CID 129458283

IUPAC(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol
SMILESCCOCCOc1ccc(CNC[C@]2(O)CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H30N4O3/c1-2-27-13-14-28-19-7-5-18(6-8-19)15-22-16-21(26)9-3-12-25(17-21)20-23-10-4-11-24-20/h4-8,10-11,22,26H,2-3,9,12-17H2,1H3/t21-/m1/s1
InChIKeySOPMSXBMKVZSFE-OAQYLSRUSA-N
MW386.50 g/mol
LogP2.01
Rot. Bonds10

About (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol

(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol (PubChem CID 129458283) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol
PubChem CID129458283
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol
SMILESCCOCCOc1ccc(CNC[C@]2(O)CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H30N4O3/c1-2-27-13-14-28-19-7-5-18(6-8-19)15-22-16-21(26)9-3-12-25(17-21)20-23-10-4-11-24-20/h4-8,10-11,22,26H,2-3,9,12-17H2,1H3/t21-/m1/s1
InChIKeySOPMSXBMKVZSFE-OAQYLSRUSA-N
XLogP2.01
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 129459088
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 129456919
3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 132778074
4-ethyl-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]benzamide
CID 124996932
1-[[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]methyl]cyclobutan-1-ol
CID 111114650
1-[3-[4-[[[(3R)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129456351
(3R)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-pyrazin-2-ylpyrrolidin-3-ol
CID 129454274
1-[3-[4-[[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl-methylamino]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 132779553
(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129459701
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132778278
2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129454102
4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
CID 124963417

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol?
The IUPAC name of (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol (CID 129458283) is (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol.
What is the SMILES notation for (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol?
The canonical SMILES for (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol is CCOCCOc1ccc(CNC[C@]2(O)CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol?
The InChIKey is SOPMSXBMKVZSFE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-27-13-14-28-19-7-5-18(6-8-19)15-22-16-21(26)9-3-12-25(17-21)20-23-10-4-11-24-20/h4-8,10-11,22,26H,2-3,9,12-17H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol?
(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol has a molecular weight of 386.50 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol is sourced from PubChem (CID 129458283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).