methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate

C28H33F3N4O4 — CID 42657788

IUPACmethyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate
SMILESCOC(=O)CCCn1c(C(C)N(CCC(C)C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C28H33F3N4O4/c1-18(2)15-17-34(27(38)33-23-13-8-6-11-21(23)28(29,30)31)19(3)25-32-22-12-7-5-10-20(22)26(37)35(25)16-9-14-24(36)39-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,33,38)
InChIKeyGYOIQWBYUYWWCF-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.01
Rot. Bonds10

About methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate

methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate (PubChem CID 42657788) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate
PubChem CID42657788
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Namemethyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate
SMILESCOC(=O)CCCn1c(C(C)N(CCC(C)C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C28H33F3N4O4/c1-18(2)15-17-34(27(38)33-23-13-8-6-11-21(23)28(29,30)31)19(3)25-32-22-12-7-5-10-20(22)26(37)35(25)16-9-14-24(36)39-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,33,38)
InChIKeyGYOIQWBYUYWWCF-UHFFFAOYSA-N
XLogP6.01
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate with MolForge

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Related Compounds

1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 4008835
1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 4002237
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 42715532
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3971646
3-(2,4-difluorophenyl)-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(3-methylbutyl)urea
CID 42717811
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)pentanamide
CID 42716734
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)-1-propylurea
CID 42713179
1-ethyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4288509
3-(2,3-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methoxypropyl)urea
CID 42728617
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea
CID 42717550
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42718726
methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate
CID 42725686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate?
The IUPAC name of methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate (CID 42657788) is methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate?
The canonical SMILES for methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate is COC(=O)CCCn1c(C(C)N(CCC(C)C)C(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate?
The InChIKey is GYOIQWBYUYWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-18(2)15-17-34(27(38)33-23-13-8-6-11-21(23)28(29,30)31)19(3)25-32-22-12-7-5-10-20(22)26(37)35(25)16-9-14-24(36)39-4/h5-8,10-13,18-19H,9,14-17H2,1-4H3,(H,33,38).
What are the key properties of methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate?
methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate has a molecular weight of 546.59 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate is sourced from PubChem (CID 42657788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).