2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide

C26H29F3N6O — CID 46909670

IUPAC2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(CN1C(=O)N(C3CC3)C(C)(C)c3ccccc31)n2CCCC(F)(F)F
InChIInChI=1S/C26H29F3N6O/c1-25(2)18-6-3-4-7-20(18)34(24(36)35(25)17-9-10-17)15-22-32-19-14-16(23(30)31)8-11-21(19)33(22)13-5-12-26(27,28)29/h3-4,6-8,11,14,17H,5,9-10,12-13,15H2,1-2H3,(H3,30,31)
InChIKeyOAYWELUZSCRQOE-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.50
Rot. Bonds7

About 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide

2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide (PubChem CID 46909670) has the molecular formula C26H29F3N6O and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
PubChem CID46909670
Molecular FormulaC26H29F3N6O
Molecular Weight498.55 g/mol
Exact Mass498.24
IUPAC Name2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(CN1C(=O)N(C3CC3)C(C)(C)c3ccccc31)n2CCCC(F)(F)F
InChIInChI=1S/C26H29F3N6O/c1-25(2)18-6-3-4-7-20(18)34(24(36)35(25)17-9-10-17)15-22-32-19-14-16(23(30)31)8-11-21(19)33(22)13-5-12-26(27,28)29/h3-4,6-8,11,14,17H,5,9-10,12-13,15H2,1-2H3,(H3,30,31)
InChIKeyOAYWELUZSCRQOE-UHFFFAOYSA-N
XLogP5.50
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
CID 164626414
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide
CID 20814042
N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
CID 115518307
4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 10146220
1-[[5-(aminomethyl)-1-butylbenzimidazol-2-yl]methyl]-3-propyl-4H-quinazolin-2-one
CID 46909665
2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 20814097
1-cyclopropyl-3,3-dimethyl-2-oxoindole-6-carboximidamide
CID 118525930
N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide
CID 10231922
N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride
CID 22569911
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-(cyclohexylmethylcarbamoyl)benzimidazol-1-yl]butanoate
CID 54198551
ethyl 4-[2-[(4-carbamimidoylphenyl)methyl]-5-[cyclohexyl(methyl)carbamoyl]benzimidazol-1-yl]butanoate
CID 23302416

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide (CID 46909670) is 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(CN1C(=O)N(C3CC3)C(C)(C)c3ccccc31)n2CCCC(F)(F)F.
What is the InChIKey of 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
The InChIKey is OAYWELUZSCRQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O/c1-25(2)18-6-3-4-7-20(18)34(24(36)35(25)17-9-10-17)15-22-32-19-14-16(23(30)31)8-11-21(19)33(22)13-5-12-26(27,28)29/h3-4,6-8,11,14,17H,5,9-10,12-13,15H2,1-2H3,(H3,30,31).
What are the key properties of 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide?
2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide has a molecular weight of 498.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide is sourced from PubChem (CID 46909670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).