1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione

C23H24F3N5O3 — CID 20813993

IUPAC1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
SMILESNCc1ccc2c(c1)nc(Cn1c(=O)n(CC(F)(F)F)c(=O)c3ccccc31)n2CCCCO
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)14-31-21(33)16-5-1-2-6-18(16)30(22(31)34)13-20-28-17-11-15(12-27)7-8-19(17)29(20)9-3-4-10-32/h1-2,5-8,11,32H,3-4,9-10,12-14,27H2
InChIKeyLTKNCUZYJXBATJ-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.35
Rot. Bonds8

About 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione

1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione (PubChem CID 20813993) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
PubChem CID20813993
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione
SMILESNCc1ccc2c(c1)nc(Cn1c(=O)n(CC(F)(F)F)c(=O)c3ccccc31)n2CCCCO
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)14-31-21(33)16-5-1-2-6-18(16)30(22(31)34)13-20-28-17-11-15(12-27)7-8-19(17)29(20)9-3-4-10-32/h1-2,5-8,11,32H,3-4,9-10,12-14,27H2
InChIKeyLTKNCUZYJXBATJ-UHFFFAOYSA-N
XLogP2.35
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The IUPAC name of 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione (CID 20813993) is 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione is NCc1ccc2c(c1)nc(Cn1c(=O)n(CC(F)(F)F)c(=O)c3ccccc31)n2CCCCO.
What is the InChIKey of 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
The InChIKey is LTKNCUZYJXBATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)14-31-21(33)16-5-1-2-6-18(16)30(22(31)34)13-20-28-17-11-15(12-27)7-8-19(17)29(20)9-3-4-10-32/h1-2,5-8,11,32H,3-4,9-10,12-14,27H2.
What are the key properties of 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione?
1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione has a molecular weight of 475.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)quinazoline-2,4-dione is sourced from PubChem (CID 20813993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).