methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate

C17H12F3N3O3 — CID 68626825

IUPACmethyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C17H12F3N3O3/c1-25-16(24)10-2-7-13-14(8-10)21-9-22-15(13)23-11-3-5-12(6-4-11)26-17(18,19)20/h2-9H,1H3,(H,21,22,23)
InChIKeyVLDDCJHAVARWGW-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.06
Rot. Bonds4

About methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate

methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate (PubChem CID 68626825) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate
PubChem CID68626825
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Namemethyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2c1
InChIInChI=1S/C17H12F3N3O3/c1-25-16(24)10-2-7-13-14(8-10)21-9-22-15(13)23-11-3-5-12(6-4-11)26-17(18,19)20/h2-9H,1H3,(H,21,22,23)
InChIKeyVLDDCJHAVARWGW-UHFFFAOYSA-N
XLogP4.06
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate?
The IUPAC name of methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate (CID 68626825) is methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate is COC(=O)c1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2c1.
What is the InChIKey of methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate?
The InChIKey is VLDDCJHAVARWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-25-16(24)10-2-7-13-14(8-10)21-9-22-15(13)23-11-3-5-12(6-4-11)26-17(18,19)20/h2-9H,1H3,(H,21,22,23).
What are the key properties of methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate?
methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate has a molecular weight of 363.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxylate is sourced from PubChem (CID 68626825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).