1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide

C20H23BrF2N4O3 — CID 11684496

IUPAC1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide
SMILESCC(C)n1c(N2CCCC(C(N)=O)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H23BrF2N4O3/c1-11(2)27-19(29)16(21)18(30-10-13-5-6-14(22)8-15(13)23)25-20(27)26-7-3-4-12(9-26)17(24)28/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H2,24,28)
InChIKeyIRPMXMVROZBYIP-UHFFFAOYSA-N
MW485.33 g/mol
LogP3.15
Rot. Bonds6

About 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide

1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 11684496) has the molecular formula C20H23BrF2N4O3 and a molecular weight of 485.33 g/mol. Its IUPAC name is 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID11684496
Molecular FormulaC20H23BrF2N4O3
Molecular Weight485.33 g/mol
Exact Mass484.09
IUPAC Name1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide
SMILESCC(C)n1c(N2CCCC(C(N)=O)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H23BrF2N4O3/c1-11(2)27-19(29)16(21)18(30-10-13-5-6-14(22)8-15(13)23)25-20(27)26-7-3-4-12(9-26)17(24)28/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H2,24,28)
InChIKeyIRPMXMVROZBYIP-UHFFFAOYSA-N
XLogP3.15
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide (CID 11684496) is 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide is CC(C)n1c(N2CCCC(C(N)=O)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is IRPMXMVROZBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrF2N4O3/c1-11(2)27-19(29)16(21)18(30-10-13-5-6-14(22)8-15(13)23)25-20(27)26-7-3-4-12(9-26)17(24)28/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H2,24,28).
What are the key properties of 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide?
1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 485.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 11684496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).