[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate

C20H16F3N3O4 — CID 25158722

IUPAC[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C20H16F3N3O4/c1-12(27)30-10-18(28)25-15-6-7-17-16(8-15)19(29)26(11-24-17)9-13-2-4-14(5-3-13)20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,28)
InChIKeyQUEUYAKBKDYKIJ-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.97
Rot. Bonds5

About [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate

[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate (PubChem CID 25158722) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate
PubChem CID25158722
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate
SMILESCC(=O)OCC(=O)Nc1ccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C20H16F3N3O4/c1-12(27)30-10-18(28)25-15-6-7-17-16(8-15)19(29)26(11-24-17)9-13-2-4-14(5-3-13)20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,28)
InChIKeyQUEUYAKBKDYKIJ-UHFFFAOYSA-N
XLogP2.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate with MolForge

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Related Compounds

1-((3-(Trifluoromethyl)phenyl)carbamoyl)ethyl 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoate
CID 135515801
2-methoxy-N-(12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-2-yl)acetamide
CID 6620413
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2410660
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 16338810
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135443851
diethyl (2S)-2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136502405
N-(4-acetamidophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4904700
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135498677
(2-anilino-2-oxoethyl) 3-(4-oxo-1H-quinazolin-2-yl)propanoate
CID 135811370
2-Methyl-3-(4-morpholin-4-yl-3-trifluoromethyl-phenyl)-3H-quinazolin-4-one
CID 630308
2-hydroxy-N-(4-oxo-3-(3-(trifluoromethyl)benzyl)-3,4-dihydroquinazolin-6-yl)acetamide
CID 25158721
2-hydroxy-N-(4-oxo-3-(4-(trifluoromethyl)benzyl)-3,4-dihydroquinazolin-6-yl)acetamide
CID 25158962

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate?
The IUPAC name of [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate (CID 25158722) is [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate is CC(=O)OCC(=O)Nc1ccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate?
The InChIKey is QUEUYAKBKDYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-12(27)30-10-18(28)25-15-6-7-17-16(8-15)19(29)26(11-24-17)9-13-2-4-14(5-3-13)20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,28).
What are the key properties of [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate?
[2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate has a molecular weight of 419.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-6-yl]amino]ethyl] acetate is sourced from PubChem (CID 25158722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).