6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C22H34F3N3O2Si — CID 178097390

IUPAC6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(N)CCO[Si](C(C)C)(C(C)C)C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C22H34F3N3O2Si/c1-12(2)31(13(3)4,14(5)6)30-9-8-19(26)16-10-17-20(11-18(16)22(23,24)25)27-15(7)28-21(17)29/h10-14,19H,8-9,26H2,1-7H3,(H,27,28,29)
InChIKeySZQURQXAVOLECO-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.83
Rot. Bonds8

About 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097390) has the molecular formula C22H34F3N3O2Si and a molecular weight of 457.61 g/mol. Its IUPAC name is 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097390
Molecular FormulaC22H34F3N3O2Si
Molecular Weight457.61 g/mol
Exact Mass457.24
IUPAC Name6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(N)CCO[Si](C(C)C)(C(C)C)C(C)C)cc2c(=O)[nH]1
InChIInChI=1S/C22H34F3N3O2Si/c1-12(2)31(13(3)4,14(5)6)30-9-8-19(26)16-10-17-20(11-18(16)22(23,24)25)27-15(7)28-21(17)29/h10-14,19H,8-9,26H2,1-7H3,(H,27,28,29)
InChIKeySZQURQXAVOLECO-UHFFFAOYSA-N
XLogP5.83
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097651
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178098237
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737
6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097786
2-methyl-6-[1-[4-(3-methyl-5-oxopiperazine-1-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097562
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
6-[1-[[5-(2,6-dimethylmorpholine-4-carbonyl)pyrazin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097601

Frequently Asked Questions

What is the IUPAC name of 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097390) is 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(N)CCO[Si](C(C)C)(C(C)C)C(C)C)cc2c(=O)[nH]1.
What is the InChIKey of 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is SZQURQXAVOLECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O2Si/c1-12(2)31(13(3)4,14(5)6)30-9-8-19(26)16-10-17-20(11-18(16)22(23,24)25)27-15(7)28-21(17)29/h10-14,19H,8-9,26H2,1-7H3,(H,27,28,29).
What are the key properties of 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 457.61 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).