6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one

C18H15F3N2O3 — CID 135909907

IUPAC6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C18H15F3N2O3/c1-25-14-8-12-13(9-15(14)26-2)22-16(23-17(12)24)7-10-4-3-5-11(6-10)18(19,20)21/h3-6,8-9H,7H2,1-2H3,(H,22,23,24)
InChIKeyUAZCMDXASYJINB-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.55
Rot. Bonds4

About 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one

6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one (PubChem CID 135909907) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
PubChem CID135909907
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C18H15F3N2O3/c1-25-14-8-12-13(9-15(14)26-2)22-16(23-17(12)24)7-10-4-3-5-11(6-10)18(19,20)21/h3-6,8-9H,7H2,1-2H3,(H,22,23,24)
InChIKeyUAZCMDXASYJINB-UHFFFAOYSA-N
XLogP3.55
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
6,7-dimethoxy-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 135742363
2-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135808562
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethyl-[(3-methoxyphenyl)methyl]azanium
CID 135808561
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
methyl 3-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]benzoate
CID 135808592
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
2-[(3-chlorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazole
CID 62504109

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one (CID 135909907) is 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one is COc1cc2nc(Cc3cccc(C(F)(F)F)c3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one?
The InChIKey is UAZCMDXASYJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-25-14-8-12-13(9-15(14)26-2)22-16(23-17(12)24)7-10-4-3-5-11(6-10)18(19,20)21/h3-6,8-9H,7H2,1-2H3,(H,22,23,24).
What are the key properties of 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one has a molecular weight of 364.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135909907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).