3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione

C25H28N4O3 — CID 20814055

IUPAC3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2cc(CO)ccc21
InChIInChI=1S/C25H28N4O3/c1-16(2)11-12-27-22-10-7-17(15-30)13-20(22)26-23(27)14-28-21-6-4-3-5-19(21)24(31)29(25(28)32)18-8-9-18/h3-7,10,13,16,18,30H,8-9,11-12,14-15H2,1-2H3
InChIKeySMDLCYQVAWVMEZ-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.43
Rot. Bonds7

About 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione

3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione (PubChem CID 20814055) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
PubChem CID20814055
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2cc(CO)ccc21
InChIInChI=1S/C25H28N4O3/c1-16(2)11-12-27-22-10-7-17(15-30)13-20(22)26-23(27)14-28-21-6-4-3-5-19(21)24(31)29(25(28)32)18-8-9-18/h3-7,10,13,16,18,30H,8-9,11-12,14-15H2,1-2H3
InChIKeySMDLCYQVAWVMEZ-UHFFFAOYSA-N
XLogP3.43
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione?
The IUPAC name of 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione (CID 20814055) is 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione is CC(C)CCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2cc(CO)ccc21.
What is the InChIKey of 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione?
The InChIKey is SMDLCYQVAWVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16(2)11-12-27-22-10-7-17(15-30)13-20(22)26-23(27)14-28-21-6-4-3-5-19(21)24(31)29(25(28)32)18-8-9-18/h3-7,10,13,16,18,30H,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione?
3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione has a molecular weight of 432.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 20814055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).