1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea

C22H25F3N4O2 — CID 170748779

IUPAC1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea
SMILESCN1Cc2cc(NC(=O)NC(C)(C)C)ccc2N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H25F3N4O2/c1-21(2,3)27-19(30)26-17-8-9-18-15(11-17)13-28(4)20(31)29(18)12-14-6-5-7-16(10-14)22(23,24)25/h5-11H,12-13H2,1-4H3,(H2,26,27,30)
InChIKeyFDPHUKBYUDJGTF-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.20
Rot. Bonds3

About 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea

1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea (PubChem CID 170748779) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea
PubChem CID170748779
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea
SMILESCN1Cc2cc(NC(=O)NC(C)(C)C)ccc2N(Cc2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H25F3N4O2/c1-21(2,3)27-19(30)26-17-8-9-18-15(11-17)13-28(4)20(31)29(18)12-14-6-5-7-16(10-14)22(23,24)25/h5-11H,12-13H2,1-4H3,(H2,26,27,30)
InChIKeyFDPHUKBYUDJGTF-UHFFFAOYSA-N
XLogP5.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea with MolForge

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Related Compounds

1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea
CID 170748606
1-(1-benzyl-3-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-tert-butylurea
CID 170748563
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112779001
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
N-[4-[4-hydroxy-2,5-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]phenyl]acetamide
CID 110581286
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71672954
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 87022452
N-(1-methyl-2-oxo-3H-indol-5-yl)-3-(trifluoromethyl)benzamide
CID 18570780
1-tert-butyl-3-[2-oxo-1-(1-phenylpropyl)-3,4-dihydroquinolin-6-yl]urea
CID 170748322
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea (CID 170748779) is 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea is CN1Cc2cc(NC(=O)NC(C)(C)C)ccc2N(Cc2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea?
The InChIKey is FDPHUKBYUDJGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-21(2,3)27-19(30)26-17-8-9-18-15(11-17)13-28(4)20(31)29(18)12-14-6-5-7-16(10-14)22(23,24)25/h5-11H,12-13H2,1-4H3,(H2,26,27,30).
What are the key properties of 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea?
1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea has a molecular weight of 434.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea is sourced from PubChem (CID 170748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).