2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one

C17H13BrFN3O2 — CID 136741066

IUPAC2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2cc(=O)[nH]c(Nc3ccc(Br)cc3F)n2)c1
InChIInChI=1S/C17H13BrFN3O2/c1-24-12-4-2-3-10(7-12)15-9-16(23)22-17(21-15)20-14-6-5-11(18)8-13(14)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyIJLYFHGYTWFJAA-UHFFFAOYSA-N
MW390.21 g/mol
LogP4.09
Rot. Bonds4

About 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one

2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136741066) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136741066
Molecular FormulaC17H13BrFN3O2
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Name2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2cc(=O)[nH]c(Nc3ccc(Br)cc3F)n2)c1
InChIInChI=1S/C17H13BrFN3O2/c1-24-12-4-2-3-10(7-12)15-9-16(23)22-17(21-15)20-14-6-5-11(18)8-13(14)19/h2-9H,1H3,(H2,20,21,22,23)
InChIKeyIJLYFHGYTWFJAA-UHFFFAOYSA-N
XLogP4.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-4-(3-methoxyphenyl)-1H-pyrimidin-6-one
CID 135645510
2-(2-fluoro-4-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741245
2-(2-bromoanilino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136741078
4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741236
4-(3-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025507
4-(4-methoxyphenyl)-2-(naphthalen-1-ylamino)-1H-pyrimidin-6-one
CID 136778881
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
2-(4-fluoro-2-methylanilino)-4-(3-methylphenyl)-1H-pyrimidin-6-one
CID 136741229
2-(3-bromoanilino)-4-phenyl-1H-pyrimidin-6-one
CID 135773852
4-(3-methoxyphenyl)-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 139270583
2-[[4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923212
N-[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]nitramide
CID 136740741

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one (CID 136741066) is 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one is COc1cccc(-c2cc(=O)[nH]c(Nc3ccc(Br)cc3F)n2)c1.
What is the InChIKey of 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is IJLYFHGYTWFJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c1-24-12-4-2-3-10(7-12)15-9-16(23)22-17(21-15)20-14-6-5-11(18)8-13(14)19/h2-9H,1H3,(H2,20,21,22,23).
What are the key properties of 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one?
2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 390.21 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoroanilino)-4-(3-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).