2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H30N6O4 — CID 151733256

IUPAC2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cccc(OCC)c3N(CC)NCC(O)O)nn12
InChIInChI=1S/C21H30N6O4/c1-5-9-16-23-13(4)18-21(30)24-20(25-27(16)18)14-10-8-11-15(31-7-3)19(14)26(6-2)22-12-17(28)29/h8,10-11,17,22,28-29H,5-7,9,12H2,1-4H3,(H,24,25,30)
InChIKeyRKZRUAPXOUMBCW-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.39
Rot. Bonds10

About 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 151733256) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID151733256
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCCc1nc(C)c2c(=O)[nH]c(-c3cccc(OCC)c3N(CC)NCC(O)O)nn12
InChIInChI=1S/C21H30N6O4/c1-5-9-16-23-13(4)18-21(30)24-20(25-27(16)18)14-10-8-11-15(31-7-3)19(14)26(6-2)22-12-17(28)29/h8,10-11,17,22,28-29H,5-7,9,12H2,1-4H3,(H,24,25,30)
InChIKeyRKZRUAPXOUMBCW-UHFFFAOYSA-N
XLogP1.39
TPSA128.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 151733256) is 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCc1nc(C)c2c(=O)[nH]c(-c3cccc(OCC)c3N(CC)NCC(O)O)nn12.
What is the InChIKey of 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is RKZRUAPXOUMBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-5-9-16-23-13(4)18-21(30)24-20(25-27(16)18)14-10-8-11-15(31-7-3)19(14)26(6-2)22-12-17(28)29/h8,10-11,17,22,28-29H,5-7,9,12H2,1-4H3,(H,24,25,30).
What are the key properties of 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 430.51 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,2-dihydroxyethylamino)-ethylamino]-3-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 151733256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).