4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C21H20N8O4 — CID 137036902

IUPAC4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCC(Nc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N8O4/c1-10(11-2-5-15-16(7-11)33-9-32-15)23-19-26-17-12(6-14-18(30)27-21(31)25-14)8-22-29(17)20(28-19)24-13-3-4-13/h2,5-8,10,13,30H,3-4,9H2,1H3,(H,23,24,28)(H2,25,27,31)
InChIKeyNXZYQQYLIWZJJZ-UHFFFAOYSA-N
MW448.44 g/mol
LogP0.36
Rot. Bonds5

About 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137036902) has the molecular formula C21H20N8O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137036902
Molecular FormulaC21H20N8O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCC(Nc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N8O4/c1-10(11-2-5-15-16(7-11)33-9-32-15)23-19-26-17-12(6-14-18(30)27-21(31)25-14)8-22-29(17)20(28-19)24-13-3-4-13/h2,5-8,10,13,30H,3-4,9H2,1H3,(H,23,24,28)(H2,25,27,31)
InChIKeyNXZYQQYLIWZJJZ-UHFFFAOYSA-N
XLogP0.36
TPSA154.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-cyclopropylimino-2-[1-(4-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137168426
4-[[4-cyclopropylimino-2-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137037489
4-[(4-cyclopropylimino-2-methylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene)methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137052426
4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303116
4-[[4-cyclopropylimino-2-(3-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173493147
4-[[2-[(4-bromophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 154045387
4-[[2-[(3-chloro-2-fluorophenyl)methylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137021772
4-[[4-cyclopropylimino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137092111
4-[[4-cyclopropylimino-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137061426
4-[[2-[4-(1-aminocyclobutyl)-2-methylanilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173471409
4-[[5-[[2-(1,3-benzodioxol-5-yl)-4-fluorophenyl]methylamino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137152694
4-[4-cyclopropylimino-8-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide
CID 163574273

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137036902) is 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is CC(Nc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is NXZYQQYLIWZJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4/c1-10(11-2-5-15-16(7-11)33-9-32-15)23-19-26-17-12(6-14-18(30)27-21(31)25-14)8-22-29(17)20(28-19)24-13-3-4-13/h2,5-8,10,13,30H,3-4,9H2,1H3,(H,23,24,28)(H2,25,27,31).
What are the key properties of 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 448.44 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137036902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).