4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide

C28H27N5O3 — CID 89039428

IUPAC4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(N)cc1
InChIInChI=1S/C28H27N5O3/c1-2-33(17-19-6-4-3-5-7-19)27(34)23-16-31-28(32-26(23)21-9-11-22(29)12-10-21)30-15-20-8-13-24-25(14-20)36-18-35-24/h3-14,16H,2,15,17-18,29H2,1H3,(H,30,31,32)
InChIKeyQTNVGTDUJRUPCE-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.73
Rot. Bonds8

About 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide

4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide (PubChem CID 89039428) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
PubChem CID89039428
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(N)cc1
InChIInChI=1S/C28H27N5O3/c1-2-33(17-19-6-4-3-5-7-19)27(34)23-16-31-28(32-26(23)21-9-11-22(29)12-10-21)30-15-20-8-13-24-25(14-20)36-18-35-24/h3-14,16H,2,15,17-18,29H2,1H3,(H,30,31,32)
InChIKeyQTNVGTDUJRUPCE-UHFFFAOYSA-N
XLogP4.73
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethyl-4-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 59421327
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 25218706
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-4-methylpyrimidine-5-carbonyl]amino]acetate
CID 20959790
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55533166
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-benzyl-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 117089564
N-(1,3-benzodioxol-5-ylmethyl)-5-[benzyl(ethyl)amino]pyrazine-2-carboxamide
CID 109282583
N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-N-ethylpyridine-3-carboxamide
CID 17447267
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(thiophene-2-carbonyl)benzamide
CID 51190159

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide?
The IUPAC name of 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide (CID 89039428) is 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide is CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(N)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide?
The InChIKey is QTNVGTDUJRUPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-33(17-19-6-4-3-5-7-19)27(34)23-16-31-28(32-26(23)21-9-11-22(29)12-10-21)30-15-20-8-13-24-25(14-20)36-18-35-24/h3-14,16H,2,15,17-18,29H2,1H3,(H,30,31,32).
What are the key properties of 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide?
4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-ethylpyrimidine-5-carboxamide is sourced from PubChem (CID 89039428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).