N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide

C22H19N3O5 — CID 50941003

IUPACN-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H19N3O5/c1-2-3-21(26)24-20-10-15(13-4-6-16-18(8-13)29-11-27-16)23-22(25-20)14-5-7-17-19(9-14)30-12-28-17/h4-10H,2-3,11-12H2,1H3,(H,23,24,25,26)
InChIKeyXHRJZEOBDDVMLG-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.01
Rot. Bonds5

About N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide

N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide (PubChem CID 50941003) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide
PubChem CID50941003
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide
SMILESCCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H19N3O5/c1-2-3-21(26)24-20-10-15(13-4-6-16-18(8-13)29-11-27-16)23-22(25-20)14-5-7-17-19(9-14)30-12-28-17/h4-10H,2-3,11-12H2,1H3,(H,23,24,25,26)
InChIKeyXHRJZEOBDDVMLG-UHFFFAOYSA-N
XLogP4.01
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide 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 N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide?
The IUPAC name of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide (CID 50941003) is N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide?
The canonical SMILES for N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide is CCCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide?
The InChIKey is XHRJZEOBDDVMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-2-3-21(26)24-20-10-15(13-4-6-16-18(8-13)29-11-27-16)23-22(25-20)14-5-7-17-19(9-14)30-12-28-17/h4-10H,2-3,11-12H2,1H3,(H,23,24,25,26).
What are the key properties of N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide?
N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide has a molecular weight of 405.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(1,3-benzodioxol-5-yl)pyrimidin-4-yl]butanamide is sourced from PubChem (CID 50941003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).