5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

C16H9BrF11N3O — CID 172723971

IUPAC5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)C(F)(F)F)c(N)c1=O
InChIInChI=1S/C16H9BrF11N3O/c1-2-31-11(30-10(9(29)12(31)32)13(18,19)16(26,27)28)6-3-5(14(20,21)22)4-7(8(6)17)15(23,24)25/h3-4H,2,29H2,1H3
InChIKeyGWWFVDIBJUUROB-UHFFFAOYSA-N
MW548.15 g/mol
LogP5.97
Rot. Bonds3

About 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one

5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (PubChem CID 172723971) has the molecular formula C16H9BrF11N3O and a molecular weight of 548.15 g/mol. Its IUPAC name is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
PubChem CID172723971
Molecular FormulaC16H9BrF11N3O
Molecular Weight548.15 g/mol
Exact Mass546.98
IUPAC Name5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one
SMILESCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)C(F)(F)F)c(N)c1=O
InChIInChI=1S/C16H9BrF11N3O/c1-2-31-11(30-10(9(29)12(31)32)13(18,19)16(26,27)28)6-3-5(14(20,21)22)4-7(8(6)17)15(23,24)25/h3-4H,2,29H2,1H3
InChIKeyGWWFVDIBJUUROB-UHFFFAOYSA-N
XLogP5.97
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one (CID 172723971) is 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is CCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2Br)nc(C(F)(F)C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
The InChIKey is GWWFVDIBJUUROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF11N3O/c1-2-31-11(30-10(9(29)12(31)32)13(18,19)16(26,27)28)6-3-5(14(20,21)22)4-7(8(6)17)15(23,24)25/h3-4H,2,29H2,1H3.
What are the key properties of 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one?
5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one has a molecular weight of 548.15 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]-3-ethyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 172723971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).