5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one

C20H25BrF2N4O2 — CID 11496499

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
SMILESCCN[C@@H]1CCN(c2nc(OCc3ccc(F)cc3F)c(Br)c(=O)n2C(C)C)C1
InChIInChI=1S/C20H25BrF2N4O2/c1-4-24-15-7-8-26(10-15)20-25-18(17(21)19(28)27(20)12(2)3)29-11-13-5-6-14(22)9-16(13)23/h5-6,9,12,15,24H,4,7-8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyAKAFDTUDVOGBTP-OAHLLOKOSA-N
MW471.35 g/mol
LogP3.63
Rot. Bonds7

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11496499) has the molecular formula C20H25BrF2N4O2 and a molecular weight of 471.35 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
PubChem CID11496499
Molecular FormulaC20H25BrF2N4O2
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
SMILESCCN[C@@H]1CCN(c2nc(OCc3ccc(F)cc3F)c(Br)c(=O)n2C(C)C)C1
InChIInChI=1S/C20H25BrF2N4O2/c1-4-24-15-7-8-26(10-15)20-25-18(17(21)19(28)27(20)12(2)3)29-11-13-5-6-14(22)9-16(13)23/h5-6,9,12,15,24H,4,7-8,10-11H2,1-3H3/t15-/m1/s1
InChIKeyAKAFDTUDVOGBTP-OAHLLOKOSA-N
XLogP3.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one (CID 11496499) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one is CCN[C@@H]1CCN(c2nc(OCc3ccc(F)cc3F)c(Br)c(=O)n2C(C)C)C1.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is AKAFDTUDVOGBTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25BrF2N4O2/c1-4-24-15-7-8-26(10-15)20-25-18(17(21)19(28)27(20)12(2)3)29-11-13-5-6-14(22)9-16(13)23/h5-6,9,12,15,24H,4,7-8,10-11H2,1-3H3/t15-/m1/s1.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 471.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11496499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).