N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide

C21H20N4O3 — CID 112851331

IUPACN-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
SMILESCCCNc1cc(C(=O)Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20N4O3/c1-2-10-22-19-12-16(24-20(25-19)14-6-4-3-5-7-14)21(26)23-15-8-9-17-18(11-15)28-13-27-17/h3-9,11-12H,2,10,13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyWCZRKYWQHHAOOD-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.95
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide (PubChem CID 112851331) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
PubChem CID112851331
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
SMILESCCCNc1cc(C(=O)Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20N4O3/c1-2-10-22-19-12-16(24-20(25-19)14-6-4-3-5-7-14)21(26)23-15-8-9-17-18(11-15)28-13-27-17/h3-9,11-12H,2,10,13H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyWCZRKYWQHHAOOD-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-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-yl)-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851815
N-(3-acetamidophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851324
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-phenyl-N-propylpyrimidine-4-carboxamide
CID 112851443
6-(1,3-benzodioxol-5-ylamino)-N-tert-butyl-2-phenylpyrimidine-4-carboxamide
CID 112854344
6-[2-(dimethylamino)ethylamino]-N-(4-methylphenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853626
N-(2-cyanophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851336
N-(3,4-difluorophenyl)-6-[2-(dimethylamino)ethylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853650
N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
CID 109110742
N-(3-fluorophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853177
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846783
6-[3-(dimethylamino)propylamino]-N-(4-fluorophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112853744

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide (CID 112851331) is N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide is CCCNc1cc(C(=O)Nc2ccc3c(c2)OCO3)nc(-c2ccccc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide?
The InChIKey is WCZRKYWQHHAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-10-22-19-12-16(24-20(25-19)14-6-4-3-5-7-14)21(26)23-15-8-9-17-18(11-15)28-13-27-17/h3-9,11-12H,2,10,13H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112851331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).