1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea

C31H32BrF3N4O4 — CID 42722198

IUPAC1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCC(C)C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H32BrF3N4O4/c1-18(2)14-15-38(30(41)36-21-12-10-20(11-13-21)31(33,34)35)19(3)28-37-24-9-7-6-8-23(24)29(40)39(28)25-16-22(42-4)17-26(43-5)27(25)32/h6-13,16-19H,14-15H2,1-5H3,(H,36,41)
InChIKeyKCVXELAWTKUMJF-UHFFFAOYSA-N
MW661.52 g/mol
LogP7.83
Rot. Bonds9

About 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42722198) has the molecular formula C31H32BrF3N4O4 and a molecular weight of 661.52 g/mol. Its IUPAC name is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42722198
Molecular FormulaC31H32BrF3N4O4
Molecular Weight661.52 g/mol
Exact Mass660.16
IUPAC Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(CCC(C)C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C31H32BrF3N4O4/c1-18(2)14-15-38(30(41)36-21-12-10-20(11-13-21)31(33,34)35)19(3)28-37-24-9-7-6-8-23(24)29(40)39(28)25-16-22(42-4)17-26(43-5)27(25)32/h6-13,16-19H,14-15H2,1-5H3,(H,36,41)
InChIKeyKCVXELAWTKUMJF-UHFFFAOYSA-N
XLogP7.83
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.52
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 42722198) is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea is COc1cc(OC)c(Br)c(-n2c(C(C)N(CCC(C)C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is KCVXELAWTKUMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrF3N4O4/c1-18(2)14-15-38(30(41)36-21-12-10-20(11-13-21)31(33,34)35)19(3)28-37-24-9-7-6-8-23(24)29(40)39(28)25-16-22(42-4)17-26(43-5)27(25)32/h6-13,16-19H,14-15H2,1-5H3,(H,36,41).
What are the key properties of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 661.52 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42722198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).