1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H30N4O5 — CID 118883672

IUPAC1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C25H30N4O5/c1-26-15-19(30)16-34-20-5-3-4-18(12-20)25-28-21(14-24(29-25)27-8-9-31-2)17-6-7-22-23(13-17)33-11-10-32-22/h3-7,12-14,19,26,30H,8-11,15-16H2,1-2H3,(H,27,28,29)
InChIKeySFSFNORYHNVUOF-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.60
Rot. Bonds11

About 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883672) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883672
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C25H30N4O5/c1-26-15-19(30)16-34-20-5-3-4-18(12-20)25-28-21(14-24(29-25)27-8-9-31-2)17-6-7-22-23(13-17)33-11-10-32-22/h3-7,12-14,19,26,30H,8-11,15-16H2,1-2H3,(H,27,28,29)
InChIKeySFSFNORYHNVUOF-UHFFFAOYSA-N
XLogP2.60
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol 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 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883672) is 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NCCOC)cc(-c3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is SFSFNORYHNVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-26-15-19(30)16-34-20-5-3-4-18(12-20)25-28-21(14-24(29-25)27-8-9-31-2)17-6-7-22-23(13-17)33-11-10-32-22/h3-7,12-14,19,26,30H,8-11,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 466.54 g/mol, XLogP of 2.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).