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

C18H22BrF2N3O3 — CID 11532403

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCC(C)(C)O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H22BrF2N3O3/c1-10(2)24-16(25)14(19)15(23-17(24)22-9-18(3,4)26)27-8-11-5-6-12(20)7-13(11)21/h5-7,10,26H,8-9H2,1-4H3,(H,22,23)
InChIKeyJXIROSMQIFDQTQ-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.63
Rot. Bonds7

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

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11532403) has the molecular formula C18H22BrF2N3O3 and a molecular weight of 446.29 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one
PubChem CID11532403
Molecular FormulaC18H22BrF2N3O3
Molecular Weight446.29 g/mol
Exact Mass445.08
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(NCC(C)(C)O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H22BrF2N3O3/c1-10(2)24-16(25)14(19)15(23-17(24)22-9-18(3,4)26)27-8-11-5-6-12(20)7-13(11)21/h5-7,10,26H,8-9H2,1-4H3,(H,22,23)
InChIKeyJXIROSMQIFDQTQ-UHFFFAOYSA-N
XLogP3.63
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one (CID 11532403) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(NCC(C)(C)O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is JXIROSMQIFDQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF2N3O3/c1-10(2)24-16(25)14(19)15(23-17(24)22-9-18(3,4)26)27-8-11-5-6-12(20)7-13(11)21/h5-7,10,26H,8-9H2,1-4H3,(H,22,23).
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 446.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 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-[(2-hydroxy-2-methylpropyl)amino]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11532403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).