3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol

C20H28N4O4 — CID 132778074

IUPAC3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
SMILESCOCCOc1cc(CNCC2(O)CCN(c3ncccn3)C2)ccc1OC
InChIInChI=1S/C20H28N4O4/c1-26-10-11-28-18-12-16(4-5-17(18)27-2)13-21-14-20(25)6-9-24(15-20)19-22-7-3-8-23-19/h3-5,7-8,12,21,25H,6,9-11,13-15H2,1-2H3
InChIKeyYESNXLFMYUZYEP-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.24
Rot. Bonds10

About 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol

3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol (PubChem CID 132778074) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
PubChem CID132778074
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
SMILESCOCCOc1cc(CNCC2(O)CCN(c3ncccn3)C2)ccc1OC
InChIInChI=1S/C20H28N4O4/c1-26-10-11-28-18-12-16(4-5-17(18)27-2)13-21-14-20(25)6-9-24(15-20)19-22-7-3-8-23-19/h3-5,7-8,12,21,25H,6,9-11,13-15H2,1-2H3
InChIKeyYESNXLFMYUZYEP-UHFFFAOYSA-N
XLogP1.24
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129458649
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132778553
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132766431
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
CID 171687643
(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol
CID 129458283
(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 129459088
1-(5-fluoro-2-pyridinyl)-3-[[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132779731
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132780013
4-[[(3-butoxy-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 119114989

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
The IUPAC name of 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol (CID 132778074) is 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
The canonical SMILES for 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol is COCCOc1cc(CNCC2(O)CCN(c3ncccn3)C2)ccc1OC.
What is the InChIKey of 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
The InChIKey is YESNXLFMYUZYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-26-10-11-28-18-12-16(4-5-17(18)27-2)13-21-14-20(25)6-9-24(15-20)19-22-7-3-8-23-19/h3-5,7-8,12,21,25H,6,9-11,13-15H2,1-2H3.
What are the key properties of 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol has a molecular weight of 388.47 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol is sourced from PubChem (CID 132778074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).