2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide

C21H20N4O3 — CID 109327217

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H20N4O3/c1-14-9-17(20(26)22-11-15-5-3-2-4-6-15)25-21(24-14)23-12-16-7-8-18-19(10-16)28-13-27-18/h2-10H,11-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyFCYNZEKRKBIGFO-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.06
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide (PubChem CID 109327217) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
PubChem CID109327217
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H20N4O3/c1-14-9-17(20(26)22-11-15-5-3-2-4-6-15)25-21(24-14)23-12-16-7-8-18-19(10-16)28-13-27-18/h2-10H,11-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyFCYNZEKRKBIGFO-UHFFFAOYSA-N
XLogP3.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide 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

N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328424
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109327998
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109329421
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109329461
N-(1,3-benzodioxol-5-yl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327655
[2-(1,3-benzodioxol-5-ylmethylamino)-6-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324376
N-benzyl-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109327222
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555
N-benzyl-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319665

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide (CID 109327217) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCc2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide?
The InChIKey is FCYNZEKRKBIGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14-9-17(20(26)22-11-15-5-3-2-4-6-15)25-21(24-14)23-12-16-7-8-18-19(10-16)28-13-27-18/h2-10H,11-13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109327217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).