2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

C21H25BrF2N4O3 — CID 11526183

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(=O)N1CCC(Nc2nc(OCc3ccc(F)cc3F)c(Br)c(=O)n2C(C)C)CC1
InChIInChI=1S/C21H25BrF2N4O3/c1-12(2)28-20(30)18(22)19(31-11-14-4-5-15(23)10-17(14)24)26-21(28)25-16-6-8-27(9-7-16)13(3)29/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyWVBPVICOMZLWIV-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.87
Rot. Bonds6

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

2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11526183) has the molecular formula C21H25BrF2N4O3 and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID11526183
Molecular FormulaC21H25BrF2N4O3
Molecular Weight499.36 g/mol
Exact Mass498.11
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(=O)N1CCC(Nc2nc(OCc3ccc(F)cc3F)c(Br)c(=O)n2C(C)C)CC1
InChIInChI=1S/C21H25BrF2N4O3/c1-12(2)28-20(30)18(22)19(31-11-14-4-5-15(23)10-17(14)24)26-21(28)25-16-6-8-27(9-7-16)13(3)29/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyWVBPVICOMZLWIV-UHFFFAOYSA-N
XLogP3.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 11526183) is 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is CC(=O)N1CCC(Nc2nc(OCc3ccc(F)cc3F)c(Br)c(=O)n2C(C)C)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is WVBPVICOMZLWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N4O3/c1-12(2)28-20(30)18(22)19(31-11-14-4-5-15(23)10-17(14)24)26-21(28)25-16-6-8-27(9-7-16)13(3)29/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 499.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).