2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid

C18H20BrF5N4O4 — CID 11584580

IUPAC2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1c(NCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19BrF2N4O2.C2HF3O2/c1-9(2)23-15(24)13(17)14(22-16(23)21-6-5-20)25-8-10-3-4-11(18)7-12(10)19;3-2(4,5)1(6)7/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyNTKIJIDIFGRONI-UHFFFAOYSA-N
MW531.28 g/mol
LogP3.45
Rot. Bonds7

About 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid

2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 11584580) has the molecular formula C18H20BrF5N4O4 and a molecular weight of 531.28 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID11584580
Molecular FormulaC18H20BrF5N4O4
Molecular Weight531.28 g/mol
Exact Mass530.06
IUPAC Name2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1c(NCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19BrF2N4O2.C2HF3O2/c1-9(2)23-15(24)13(17)14(22-16(23)21-6-5-20)25-8-10-3-4-11(18)7-12(10)19;3-2(4,5)1(6)7/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyNTKIJIDIFGRONI-UHFFFAOYSA-N
XLogP3.45
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.28
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 11584580) is 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid is CC(C)n1c(NCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is NTKIJIDIFGRONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N4O2.C2HF3O2/c1-9(2)23-15(24)13(17)14(22-16(23)21-6-5-20)25-8-10-3-4-11(18)7-12(10)19;3-2(4,5)1(6)7/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.28 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11584580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).