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

C16H19BrF2N4O2 — CID 11584581

IUPAC2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H19BrF2N4O2/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/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,21,22)
InChIKeyJHSLZQONZPBVQD-UHFFFAOYSA-N
MW417.25 g/mol
LogP2.81
Rot. Bonds7

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

2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11584581) has the molecular formula C16H19BrF2N4O2 and a molecular weight of 417.25 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID11584581
Molecular FormulaC16H19BrF2N4O2
Molecular Weight417.25 g/mol
Exact Mass416.07
IUPAC Name2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H19BrF2N4O2/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/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,21,22)
InChIKeyJHSLZQONZPBVQD-UHFFFAOYSA-N
XLogP2.81
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11496499
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CID 11512392
CID 11512392
CID 11512393
CID 11512393
CID 11516001
CID 11516001
CID 11518786
CID 11518786
CID 11526130
CID 11526130
CID 11526183
CID 11526183
CID 11532403
CID 11532403
CID 11532439
CID 11532439
CID 11533667
CID 11533667
CID 11547368
CID 11547368

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?
The IUPAC name of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 11584581) is 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(NCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is JHSLZQONZPBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N4O2/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/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
2-(2-aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 417.25 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11584581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).