ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate

C20H26N6O2 — CID 171851265

IUPACethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C3CCNC3)nc(C3CCNC3)n2)cc1
InChIInChI=1S/C20H26N6O2/c1-2-28-19(27)13-3-5-16(6-4-13)23-20-25-17(14-7-9-21-11-14)24-18(26-20)15-8-10-22-12-15/h3-6,14-15,21-22H,2,7-12H2,1H3,(H,23,24,25,26)
InChIKeyGAOGYAZQTJUOML-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.95
Rot. Bonds6

About ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 171851265) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID171851265
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Nameethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C3CCNC3)nc(C3CCNC3)n2)cc1
InChIInChI=1S/C20H26N6O2/c1-2-28-19(27)13-3-5-16(6-4-13)23-20-25-17(14-7-9-21-11-14)24-18(26-20)15-8-10-22-12-15/h3-6,14-15,21-22H,2,7-12H2,1H3,(H,23,24,25,26)
InChIKeyGAOGYAZQTJUOML-UHFFFAOYSA-N
XLogP1.95
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-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

methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851129
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
CID 170733764
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
ethyl 3-chloro-5-pyrrolidin-3-ylbenzoate
CID 69176656
ethyl 4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]benzoate
CID 86729978
acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate (CID 171851265) is ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C3CCNC3)nc(C3CCNC3)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is GAOGYAZQTJUOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-2-28-19(27)13-3-5-16(6-4-13)23-20-25-17(14-7-9-21-11-14)24-18(26-20)15-8-10-22-12-15/h3-6,14-15,21-22H,2,7-12H2,1H3,(H,23,24,25,26).
What are the key properties of ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 382.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 171851265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).