ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate

C19H15ClF3N3O2 — CID 6621023

IUPACethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(NCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H15ClF3N3O2/c1-2-28-17(27)12-5-8-15-14(9-12)16(26-18(25-15)19(21,22)23)24-10-11-3-6-13(20)7-4-11/h3-9H,2,10H2,1H3,(H,24,25,26)
InChIKeyFJCFBASFHSORKE-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.09
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate

ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 6621023) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID6621023
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Nameethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(NCc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C19H15ClF3N3O2/c1-2-28-17(27)12-5-8-15-14(9-12)16(26-18(25-15)19(21,22)23)24-10-11-3-6-13(20)7-4-11/h3-9H,2,10H2,1H3,(H,24,25,26)
InChIKeyFJCFBASFHSORKE-UHFFFAOYSA-N
XLogP5.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 6621023) is ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate is CCOC(=O)c1ccc2nc(C(F)(F)F)nc(NCc3ccc(Cl)cc3)c2c1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is FJCFBASFHSORKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-2-28-17(27)12-5-8-15-14(9-12)16(26-18(25-15)19(21,22)23)24-10-11-3-6-13(20)7-4-11/h3-9H,2,10H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate?
ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 409.80 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylamino]-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 6621023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).