ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

C20H27N5O3 — CID 109366834

IUPACethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)NCCCN(C)C)nc(C)n2)cc1
InChIInChI=1S/C20H27N5O3/c1-5-28-20(27)15-7-9-16(10-8-15)24-18-13-17(22-14(2)23-18)19(26)21-11-6-12-25(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,26)(H,22,23,24)
InChIKeyFFJSZVLAQHYGLB-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.39
Rot. Bonds9

About ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 109366834) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID109366834
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(C(=O)NCCCN(C)C)nc(C)n2)cc1
InChIInChI=1S/C20H27N5O3/c1-5-28-20(27)15-7-9-16(10-8-15)24-18-13-17(22-14(2)23-18)19(26)21-11-6-12-25(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,26)(H,22,23,24)
InChIKeyFFJSZVLAQHYGLB-UHFFFAOYSA-N
XLogP2.39
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate 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

6-(4-acetylanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366285
ethyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrazin-2-yl]amino]benzoate
CID 109277253
6-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109366328
N-[2-(dimethylamino)ethyl]-2-methyl-6-(4-phenoxyanilino)pyrimidine-4-carboxamide
CID 109366300
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
N-butyl-6-(4-methoxyanilino)-2-methylpyrimidine-4-carboxamide
CID 109361864
ethyl 4-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207240
ethyl 4-[[6-[2-(dimethylamino)ethylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109185434
6-(4-bromoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846850
6-(4-fluoroanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846839
ethyl 4-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913096
6-[3-(dimethylamino)propylamino]-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 109366606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (CID 109366834) is ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(C(=O)NCCCN(C)C)nc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is FFJSZVLAQHYGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-28-20(27)15-7-9-16(10-8-15)24-18-13-17(22-14(2)23-18)19(26)21-11-6-12-25(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,26)(H,22,23,24).
What are the key properties of ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 385.47 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109366834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).