ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate

C18H21BrFN7O3 — CID 166392758

IUPACethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate
SMILESCCOC(=O)c1nc(N)nc(N2CCN(C(C(N)=O)c3ccc(Br)cc3F)CC2)n1
InChIInChI=1S/C18H21BrFN7O3/c1-2-30-16(29)15-23-17(22)25-18(24-15)27-7-5-26(6-8-27)13(14(21)28)11-4-3-10(19)9-12(11)20/h3-4,9,13H,2,5-8H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKeyCZADEQSEMFTRAF-UHFFFAOYSA-N
MW482.31 g/mol
LogP0.88
Rot. Bonds6

About ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate

ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate (PubChem CID 166392758) has the molecular formula C18H21BrFN7O3 and a molecular weight of 482.31 g/mol. Its IUPAC name is ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate
PubChem CID166392758
Molecular FormulaC18H21BrFN7O3
Molecular Weight482.31 g/mol
Exact Mass481.09
IUPAC Nameethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate
SMILESCCOC(=O)c1nc(N)nc(N2CCN(C(C(N)=O)c3ccc(Br)cc3F)CC2)n1
InChIInChI=1S/C18H21BrFN7O3/c1-2-30-16(29)15-23-17(22)25-18(24-15)27-7-5-26(6-8-27)13(14(21)28)11-4-3-10(19)9-12(11)20/h3-4,9,13H,2,5-8H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKeyCZADEQSEMFTRAF-UHFFFAOYSA-N
XLogP0.88
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate?
The IUPAC name of ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate (CID 166392758) is ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate?
The canonical SMILES for ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate is CCOC(=O)c1nc(N)nc(N2CCN(C(C(N)=O)c3ccc(Br)cc3F)CC2)n1.
What is the InChIKey of ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate?
The InChIKey is CZADEQSEMFTRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN7O3/c1-2-30-16(29)15-23-17(22)25-18(24-15)27-7-5-26(6-8-27)13(14(21)28)11-4-3-10(19)9-12(11)20/h3-4,9,13H,2,5-8H2,1H3,(H2,21,28)(H2,22,23,24,25).
What are the key properties of ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate?
ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate has a molecular weight of 482.31 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-[4-[2-amino-1-(4-bromo-2-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 166392758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).