N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide

C22H22N4O3 — CID 109311667

IUPACN-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H22N4O3/c1-15(2)26(13-16-6-4-3-5-7-16)22-23-11-10-18(25-22)21(27)24-17-8-9-19-20(12-17)29-14-28-19/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyNXGGNEXGSXTBPQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.87
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109311667) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
PubChem CID109311667
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H22N4O3/c1-15(2)26(13-16-6-4-3-5-7-16)22-23-11-10-18(25-22)21(27)24-17-8-9-19-20(12-17)29-14-28-19/h3-12,15H,13-14H2,1-2H3,(H,24,27)
InChIKeyNXGGNEXGSXTBPQ-UHFFFAOYSA-N
XLogP3.87
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]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)-4-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109211107
2-[benzyl(propan-2-yl)amino]-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109311637
N-(1,3-benzodioxol-5-yl)-5-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 109189319
N-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]pyrimidine-5-carboxamide
CID 109256853
N-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxamide
CID 109369426
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109310790
2-[benzyl(propan-2-yl)amino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304614
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
2-[benzyl(propan-2-yl)amino]-N-(4-chlorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109333030
N-(1,3-benzodioxol-5-yl)-2-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302498

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide (CID 109311667) is N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide is CC(C)N(Cc1ccccc1)c1nccc(C(=O)Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is NXGGNEXGSXTBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15(2)26(13-16-6-4-3-5-7-16)22-23-11-10-18(25-22)21(27)24-17-8-9-19-20(12-17)29-14-28-19/h3-12,15H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109311667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).