3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea

C25H36N6O4 — CID 135547903

IUPAC3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)Nc1ccc(OCC)c(-c2nn3c(C(CC)CC)nc(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H36N6O4/c1-6-12-30(13-14-32)25(34)27-18-10-11-20(35-9-4)19(15-18)22-28-24(33)21-16(5)26-23(31(21)29-22)17(7-2)8-3/h10-11,15,17,32H,6-9,12-14H2,1-5H3,(H,27,34)(H,28,29,33)
InChIKeyIOUQAPPNNQXPNU-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.93
Rot. Bonds11

About 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea

3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea (PubChem CID 135547903) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea.

Molecular Properties

Compound Name3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea
PubChem CID135547903
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea
SMILESCCCN(CCO)C(=O)Nc1ccc(OCC)c(-c2nn3c(C(CC)CC)nc(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H36N6O4/c1-6-12-30(13-14-32)25(34)27-18-10-11-20(35-9-4)19(15-18)22-28-24(33)21-16(5)26-23(31(21)29-22)17(7-2)8-3/h10-11,15,17,32H,6-9,12-14H2,1-5H3,(H,27,34)(H,28,29,33)
InChIKeyIOUQAPPNNQXPNU-UHFFFAOYSA-N
XLogP3.93
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea?
The IUPAC name of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea (CID 135547903) is 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea.
What is the SMILES notation for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea?
The canonical SMILES for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea is CCCN(CCO)C(=O)Nc1ccc(OCC)c(-c2nn3c(C(CC)CC)nc(C)c3c(=O)[nH]2)c1.
What is the InChIKey of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea?
The InChIKey is IOUQAPPNNQXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-6-12-30(13-14-32)25(34)27-18-10-11-20(35-9-4)19(15-18)22-28-24(33)21-16(5)26-23(31(21)29-22)17(7-2)8-3/h10-11,15,17,32H,6-9,12-14H2,1-5H3,(H,27,34)(H,28,29,33).
What are the key properties of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea?
3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea has a molecular weight of 484.60 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-propylurea is sourced from PubChem (CID 135547903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).