3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C19H16BrF2N3O2 — CID 21089175

IUPAC3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(N)c1
InChIInChI=1S/C19H16BrF2N3O2/c1-11-24-18(27-10-13-5-6-14(21)8-16(13)22)17(20)19(26)25(11)9-12-3-2-4-15(23)7-12/h2-8H,9-10,23H2,1H3
InChIKeyBOGCTOAIRCNVBH-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.80
Rot. Bonds5

About 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089175) has the molecular formula C19H16BrF2N3O2 and a molecular weight of 436.26 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089175
Molecular FormulaC19H16BrF2N3O2
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC Name3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(N)c1
InChIInChI=1S/C19H16BrF2N3O2/c1-11-24-18(27-10-13-5-6-14(21)8-16(13)22)17(20)19(26)25(11)9-12-3-2-4-15(23)7-12/h2-8H,9-10,23H2,1H3
InChIKeyBOGCTOAIRCNVBH-UHFFFAOYSA-N
XLogP3.80
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089175) is 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(N)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is BOGCTOAIRCNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2N3O2/c1-11-24-18(27-10-13-5-6-14(21)8-16(13)22)17(20)19(26)25(11)9-12-3-2-4-15(23)7-12/h2-8H,9-10,23H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 436.26 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).