1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H19F3N4O2 — CID 42657371

IUPAC1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(c1nc2ccccc2c(=O)n1C)N(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2/c1-12(17-25-16-10-5-4-9-15(16)18(28)27(17)3)26(2)19(29)24-14-8-6-7-13(11-14)20(21,22)23/h4-12H,1-3H3,(H,24,29)
InChIKeyAKPCWBNKLNATRN-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.18
Rot. Bonds3

About 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42657371) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42657371
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(c1nc2ccccc2c(=O)n1C)N(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2/c1-12(17-25-16-10-5-4-9-15(16)18(28)27(17)3)26(2)19(29)24-14-8-6-7-13(11-14)20(21,22)23/h4-12H,1-3H3,(H,24,29)
InChIKeyAKPCWBNKLNATRN-UHFFFAOYSA-N
XLogP4.18
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42713756
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42720184
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-methylurea
CID 3297749
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42721579
3-(3-chlorophenyl)-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42721577
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4590923
ethyl 3-[[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl-methylcarbamoyl]amino]benzoate
CID 11547638
1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3432185
1-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(4-methoxyphenyl)-1-methylurea
CID 42715226
1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
CID 42718277
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42720181
N-methyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-2-carboxamide
CID 42711578

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42657371) is 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(c1nc2ccccc2c(=O)n1C)N(C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AKPCWBNKLNATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-12(17-25-16-10-5-4-9-15(16)18(28)27(17)3)26(2)19(29)24-14-8-6-7-13(11-14)20(21,22)23/h4-12H,1-3H3,(H,24,29).
What are the key properties of 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 404.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42657371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).