tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate

C23H25F3N4O3 — CID 151923051

IUPACtert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nc2cccc(C(F)(F)F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C23H25F3N4O3/c1-22(2,3)33-21(32)27-14-8-13-18-28-17-12-7-11-16(23(24,25)26)19(17)20(31)30(18)29-15-9-5-4-6-10-15/h4-7,9-12,29H,8,13-14H2,1-3H3,(H,27,32)
InChIKeySXDZZEYIOKWZIV-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.75
Rot. Bonds6

About tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate

tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate (PubChem CID 151923051) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate
PubChem CID151923051
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Nametert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nc2cccc(C(F)(F)F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C23H25F3N4O3/c1-22(2,3)33-21(32)27-14-8-13-18-28-17-12-7-11-16(23(24,25)26)19(17)20(31)30(18)29-15-9-5-4-6-10-15/h4-7,9-12,29H,8,13-14H2,1-3H3,(H,27,32)
InChIKeySXDZZEYIOKWZIV-UHFFFAOYSA-N
XLogP4.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[3-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)propyl]carbamate
CID 123741039
tert-butyl N-[2-[5-cyano-3-(3-cyano-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236896
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
tert-butyl (NZ)-N-[1-(3-anilino-5-chloro-4-oxoquinazolin-2-yl)ethylidene]carbamate
CID 144566834
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[3-[2-[amino(phenyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]propyl]carbamate
CID 118573618
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-(2-butylimidazo[4,5-c]quinolin-1-yl)carbamate
CID 21075818
tert-butyl N-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 11427584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate (CID 151923051) is tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1nc2cccc(C(F)(F)F)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate?
The InChIKey is SXDZZEYIOKWZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-22(2,3)33-21(32)27-14-8-13-18-28-17-12-7-11-16(23(24,25)26)19(17)20(31)30(18)29-15-9-5-4-6-10-15/h4-7,9-12,29H,8,13-14H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate?
tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate has a molecular weight of 462.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-anilino-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]propyl]carbamate is sourced from PubChem (CID 151923051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).