3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea

C29H26F6N4O2 — CID 42657564

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H26F6N4O2/c1-5-24(38(4)27(41)36-20-14-18(28(30,31)32)13-19(15-20)29(33,34)35)25-37-23-9-7-6-8-22(23)26(40)39(25)21-11-10-16(2)17(3)12-21/h6-15,24H,5H2,1-4H3,(H,36,41)
InChIKeyHMXOPHKIDVRYDI-UHFFFAOYSA-N
MW576.54 g/mol
LogP7.66
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea (PubChem CID 42657564) has the molecular formula C29H26F6N4O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
PubChem CID42657564
Molecular FormulaC29H26F6N4O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H26F6N4O2/c1-5-24(38(4)27(41)36-20-14-18(28(30,31)32)13-19(15-20)29(33,34)35)25-37-23-9-7-6-8-22(23)26(40)39(25)21-11-10-16(2)17(3)12-21/h6-15,24H,5H2,1-4H3,(H,36,41)
InChIKeyHMXOPHKIDVRYDI-UHFFFAOYSA-N
XLogP7.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea with MolForge

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Related Compounds

2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide
CID 3905892
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(4-methylphenyl)urea
CID 5031532
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 4214005
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(2-methylphenyl)urea
CID 4301001
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
CID 42719322
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 3274499
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-methyl-3-(2-methylphenyl)urea
CID 42719804
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4561999
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethylphenyl)-1-methylurea
CID 42719803
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylbutanamide
CID 42719333
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-ethoxyphenyl)-1-(2-phenylethyl)urea
CID 4041070

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea (CID 42657564) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
The InChIKey is HMXOPHKIDVRYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2/c1-5-24(38(4)27(41)36-20-14-18(28(30,31)32)13-19(15-20)29(33,34)35)25-37-23-9-7-6-8-22(23)26(40)39(25)21-11-10-16(2)17(3)12-21/h6-15,24H,5H2,1-4H3,(H,36,41).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea has a molecular weight of 576.54 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-methylurea is sourced from PubChem (CID 42657564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).