2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide

C21H20N4O3 — CID 109258283

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1cccc(NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2)c1C
InChIInChI=1S/C21H20N4O3/c1-13-4-3-5-17(14(13)2)25-20(26)16-10-23-21(24-11-16)22-9-15-6-7-18-19(8-15)28-12-27-18/h3-8,10-11H,9,12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyFTVSXAJISSUMSZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.69
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide (PubChem CID 109258283) 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-(2,3-dimethylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
PubChem CID109258283
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
SMILESCc1cccc(NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2)c1C
InChIInChI=1S/C21H20N4O3/c1-13-4-3-5-17(14(13)2)25-20(26)16-10-23-21(24-11-16)22-9-15-6-7-18-19(8-15)28-12-27-18/h3-8,10-11H,9,12H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyFTVSXAJISSUMSZ-UHFFFAOYSA-N
XLogP3.69
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-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

2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
N-(2,3-dimethylphenyl)-2-[(3-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255999
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-2-methylanilino)pyrimidine-5-carboxamide
CID 109258224
5-(1,3-benzodioxol-5-ylamino)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109243265
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951357
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109258193
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide (CID 109258283) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide is Cc1cccc(NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2)c1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide?
The InChIKey is FTVSXAJISSUMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-4-3-5-17(14(13)2)25-20(26)16-10-23-21(24-11-16)22-9-15-6-7-18-19(8-15)28-12-27-18/h3-8,10-11H,9,12H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.69, 5 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-(2,3-dimethylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).