N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide

C19H23BrF2N4O3 — CID 11547368

IUPACN-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C19H23BrF2N4O3/c1-11(2)26-18(28)16(20)17(25-19(26)24-8-4-7-23-12(3)27)29-10-13-5-6-14(21)9-15(13)22/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyVBNRICRDJAQAJA-UHFFFAOYSA-N
MW473.32 g/mol
LogP3.38
Rot. Bonds9

About N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide

N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide (PubChem CID 11547368) has the molecular formula C19H23BrF2N4O3 and a molecular weight of 473.32 g/mol. Its IUPAC name is N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide
PubChem CID11547368
Molecular FormulaC19H23BrF2N4O3
Molecular Weight473.32 g/mol
Exact Mass472.09
IUPAC NameN-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C
InChIInChI=1S/C19H23BrF2N4O3/c1-11(2)26-18(28)16(20)17(25-19(26)24-8-4-7-23-12(3)27)29-10-13-5-6-14(21)9-15(13)22/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyVBNRICRDJAQAJA-UHFFFAOYSA-N
XLogP3.38
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(3R)-3-(ethylamino)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 11496499
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(4-fluorophenyl)methylamino]-3-propan-2-ylpyrimidin-4-one
CID 11496706
2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 11512392
2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11512393
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxyacetamide
CID 11518786
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
CID 11526130
2-[(1-Acetylpiperidin-4-yl)amino]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11526183
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one
CID 11532403
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[[(2R)-2,3-dihydroxypropyl]amino]-3-propan-2-ylpyrimidin-4-one
CID 11532439
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]-2-hydroxy-2-methylpropanamide
CID 11533667
N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide (CID 11547368) is N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide is CC(=O)NCCCNc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C(C)C.
What is the InChIKey of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide?
The InChIKey is VBNRICRDJAQAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N4O3/c1-11(2)26-18(28)16(20)17(25-19(26)24-8-4-7-23-12(3)27)29-10-13-5-6-14(21)9-15(13)22/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide?
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide has a molecular weight of 473.32 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide is sourced from PubChem (CID 11547368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).