(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol

C21H30N4O4 — CID 129458649

IUPAC(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCOCCOc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OC
InChIInChI=1S/C21H30N4O4/c1-16-10-20(24-15-23-16)25-7-6-21(26,14-25)13-22-12-17-4-5-18(28-3)19(11-17)29-9-8-27-2/h4-5,10-11,15,22,26H,6-9,12-14H2,1-3H3/t21-/m1/s1
InChIKeyUOXXSZWNJPDWSU-OAQYLSRUSA-N
MW402.50 g/mol
LogP1.55
Rot. Bonds10

About (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol

(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol (PubChem CID 129458649) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
PubChem CID129458649
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
SMILESCOCCOc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OC
InChIInChI=1S/C21H30N4O4/c1-16-10-20(24-15-23-16)25-7-6-21(26,14-25)13-22-12-17-4-5-18(28-3)19(11-17)29-9-8-27-2/h4-5,10-11,15,22,26H,6-9,12-14H2,1-3H3/t21-/m1/s1
InChIKeyUOXXSZWNJPDWSU-OAQYLSRUSA-N
XLogP1.55
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-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

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
3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 132778074
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 132780013
(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129459701
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
1-(6-methylpyrimidin-4-yl)-3-[[[3-(2-piperidin-1-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 171687644
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132778553
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-6-methylpyridine-2-carboxamide
CID 124957441
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132778278
1-(5-fluoro-2-pyridinyl)-3-[[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132779731

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol (CID 129458649) is (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol is COCCOc1cc(CNC[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OC.
What is the InChIKey of (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
The InChIKey is UOXXSZWNJPDWSU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-16-10-20(24-15-23-16)25-7-6-21(26,14-25)13-22-12-17-4-5-18(28-3)19(11-17)29-9-8-27-2/h4-5,10-11,15,22,26H,6-9,12-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol?
(3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol has a molecular weight of 402.50 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129458649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).