ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

C18H21F3N4O2 — CID 993364

IUPACethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1
InChIInChI=1S/C18H21F3N4O2/c1-4-27-17(26)25-7-5-24(6-8-25)15-13-10-11(2)9-12(3)14(13)22-16(23-15)18(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeyLWEWLNJRHDOSHP-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.54
Rot. Bonds2

About ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 993364) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID993364
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Nameethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1
InChIInChI=1S/C18H21F3N4O2/c1-4-27-17(26)25-7-5-24(6-8-25)15-13-10-11(2)9-12(3)14(13)22-16(23-15)18(19,20)21/h9-10H,4-8H2,1-3H3
InChIKeyLWEWLNJRHDOSHP-UHFFFAOYSA-N
XLogP3.54
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 993364) is ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(C(F)(F)F)nc3c(C)cc(C)cc23)CC1.
What is the InChIKey of ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is LWEWLNJRHDOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-4-27-17(26)25-7-5-24(6-8-25)15-13-10-11(2)9-12(3)14(13)22-16(23-15)18(19,20)21/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 993364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).