3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide

C22H26N6O3 — CID 22560537

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide
SMILESCc1cc(N(C)CCCNC(=O)CCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H26N6O3/c1-16-12-20(26-22(25-16)28-11-9-23-14-28)27(2)10-3-8-24-21(29)7-5-17-4-6-18-19(13-17)31-15-30-18/h4,6,9,11-14H,3,5,7-8,10,15H2,1-2H3,(H,24,29)
InChIKeyQWSINOLUWKMNCX-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.27
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide (PubChem CID 22560537) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide
PubChem CID22560537
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide
SMILESCc1cc(N(C)CCCNC(=O)CCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C22H26N6O3/c1-16-12-20(26-22(25-16)28-11-9-23-14-28)27(2)10-3-8-24-21(29)7-5-17-4-6-18-19(13-17)31-15-30-18/h4,6,9,11-14H,3,5,7-8,10,15H2,1-2H3,(H,24,29)
InChIKeyQWSINOLUWKMNCX-UHFFFAOYSA-N
XLogP2.27
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide 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-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide (CID 22560537) is 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide is Cc1cc(N(C)CCCNC(=O)CCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide?
The InChIKey is QWSINOLUWKMNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-16-12-20(26-22(25-16)28-11-9-23-14-28)27(2)10-3-8-24-21(29)7-5-17-4-6-18-19(13-17)31-15-30-18/h4,6,9,11-14H,3,5,7-8,10,15H2,1-2H3,(H,24,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide has a molecular weight of 422.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-methylamino]propyl]propanamide is sourced from PubChem (CID 22560537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).