ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C26H29N5O4 — CID 135515076

IUPACethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2cccc(C)c2)cc1
InChIInChI=1S/C26H29N5O4/c1-4-35-25(34)18-10-12-20(13-11-18)28-24(33)22-17(3)27-26-29-21(9-6-14-32)30-31(26)23(22)19-8-5-7-16(2)15-19/h5,7-8,10-13,15,23,32H,4,6,9,14H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyBNKGUYOTNGUOTH-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.62
Rot. Bonds8

About ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 135515076) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID135515076
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2cccc(C)c2)cc1
InChIInChI=1S/C26H29N5O4/c1-4-35-25(34)18-10-12-20(13-11-18)28-24(33)22-17(3)27-26-29-21(9-6-14-32)30-31(26)23(22)19-8-5-7-16(2)15-19/h5,7-8,10-13,15,23,32H,4,6,9,14H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyBNKGUYOTNGUOTH-UHFFFAOYSA-N
XLogP3.62
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 135515076) is ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is BNKGUYOTNGUOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-35-25(34)18-10-12-20(13-11-18)28-24(33)22-17(3)27-26-29-21(9-6-14-32)30-31(26)23(22)19-8-5-7-16(2)15-19/h5,7-8,10-13,15,23,32H,4,6,9,14H2,1-3H3,(H,28,33)(H,27,29,30).
What are the key properties of ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 475.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-hydroxypropyl)-5-methyl-7-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135515076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).