3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione

C29H39N3O6 — CID 56658246

IUPAC3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C29H39N3O6/c33-21-24-19-23(11-12-26(24)34)27(35)20-30-14-4-1-2-5-16-38-17-6-3-8-22-9-7-10-25(18-22)32-28(36)13-15-31-29(32)37/h7,9-13,15,18-19,27,30,33-35H,1-6,8,14,16-17,20-21H2,(H,31,37)/t27-/m0/s1
InChIKeySCMBTOKLELJQBE-MHZLTWQESA-N
MW525.65 g/mol
LogP2.95
Rot. Bonds17

About 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione

3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione (PubChem CID 56658246) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione
PubChem CID56658246
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C29H39N3O6/c33-21-24-19-23(11-12-26(24)34)27(35)20-30-14-4-1-2-5-16-38-17-6-3-8-22-9-7-10-25(18-22)32-28(36)13-15-31-29(32)37/h7,9-13,15,18-19,27,30,33-35H,1-6,8,14,16-17,20-21H2,(H,31,37)/t27-/m0/s1
InChIKeySCMBTOKLELJQBE-MHZLTWQESA-N
XLogP2.95
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione (CID 56658246) is 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione is O=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SCMBTOKLELJQBE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39N3O6/c33-21-24-19-23(11-12-26(24)34)27(35)20-30-14-4-1-2-5-16-38-17-6-3-8-22-9-7-10-25(18-22)32-28(36)13-15-31-29(32)37/h7,9-13,15,18-19,27,30,33-35H,1-6,8,14,16-17,20-21H2,(H,31,37)/t27-/m0/s1.
What are the key properties of 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione?
3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione has a molecular weight of 525.65 g/mol, XLogP of 2.95, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56658246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).