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

C18H15F3N4O2 — CID 135620578

IUPAC1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O2/c1-25(10-15-23-14-8-3-2-7-13(14)16(26)24-15)17(27)22-12-6-4-5-11(9-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyOHTYTBMVFDHAMJ-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.61
Rot. Bonds3

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

1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135620578) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135620578
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4O2/c1-25(10-15-23-14-8-3-2-7-13(14)16(26)24-15)17(27)22-12-6-4-5-11(9-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyOHTYTBMVFDHAMJ-UHFFFAOYSA-N
XLogP3.61
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 135620578) is 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OHTYTBMVFDHAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-25(10-15-23-14-8-3-2-7-13(14)16(26)24-15)17(27)22-12-6-4-5-11(9-12)18(19,20)21/h2-9H,10H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 376.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135620578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).