tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane

C23H31Cl2F3N4O2 — CID 166145658

IUPACtert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane
SMILESCC.Cc1c(Cl)c(C(F)(F)F)cc2c(N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)nc(Cl)nc12
InChIInChI=1S/C21H25Cl2F3N4O2.C2H6/c1-10-8-29(9-11(2)30(10)19(31)32-20(4,5)6)17-13-7-14(21(24,25)26)15(22)12(3)16(13)27-18(23)28-17;1-2/h7,10-11H,8-9H2,1-6H3;1-2H3
InChIKeyBLGDYSCYZFGEQF-UHFFFAOYSA-N
MW523.43 g/mol
LogP7.12
Rot. Bonds1

About tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane

tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane (PubChem CID 166145658) has the molecular formula C23H31Cl2F3N4O2 and a molecular weight of 523.43 g/mol. Its IUPAC name is tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane
PubChem CID166145658
Molecular FormulaC23H31Cl2F3N4O2
Molecular Weight523.43 g/mol
Exact Mass522.18
IUPAC Nametert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane
SMILESCC.Cc1c(Cl)c(C(F)(F)F)cc2c(N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)nc(Cl)nc12
InChIInChI=1S/C21H25Cl2F3N4O2.C2H6/c1-10-8-29(9-11(2)30(10)19(31)32-20(4,5)6)17-13-7-14(21(24,25)26)15(22)12(3)16(13)27-18(23)28-17;1-2/h7,10-11H,8-9H2,1-6H3;1-2H3
InChIKeyBLGDYSCYZFGEQF-UHFFFAOYSA-N
XLogP7.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane (CID 166145658) is tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane is CC.Cc1c(Cl)c(C(F)(F)F)cc2c(N3CC(C)N(C(=O)OC(C)(C)C)C(C)C3)nc(Cl)nc12.
What is the InChIKey of tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane?
The InChIKey is BLGDYSCYZFGEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2F3N4O2.C2H6/c1-10-8-29(9-11(2)30(10)19(31)32-20(4,5)6)17-13-7-14(21(24,25)26)15(22)12(3)16(13)27-18(23)28-17;1-2/h7,10-11H,8-9H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane?
tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane has a molecular weight of 523.43 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,7-dichloro-8-methyl-6-(trifluoromethyl)quinazolin-4-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane is sourced from PubChem (CID 166145658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).