5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one

C19H14BrF4N3O — CID 21089590

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
SMILESO=c1c(Br)c(NCc2cccc(C(F)(F)F)c2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C19H14BrF4N3O/c20-16-17(25-9-12-3-1-5-14(7-12)19(22,23)24)26-11-27(18(16)28)10-13-4-2-6-15(21)8-13/h1-8,11,25H,9-10H2
InChIKeyZPSRCIGUSZNDRV-UHFFFAOYSA-N
MW456.24 g/mol
LogP4.82
Rot. Bonds5

About 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one

5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one (PubChem CID 21089590) has the molecular formula C19H14BrF4N3O and a molecular weight of 456.24 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
PubChem CID21089590
Molecular FormulaC19H14BrF4N3O
Molecular Weight456.24 g/mol
Exact Mass455.03
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
SMILESO=c1c(Br)c(NCc2cccc(C(F)(F)F)c2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C19H14BrF4N3O/c20-16-17(25-9-12-3-1-5-14(7-12)19(22,23)24)26-11-27(18(16)28)10-13-4-2-6-15(21)8-13/h1-8,11,25H,9-10H2
InChIKeyZPSRCIGUSZNDRV-UHFFFAOYSA-N
XLogP4.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-[(3-fluorophenyl)methyl]-6-hydroxypyrimidin-4-one
CID 135737352
5-bromo-6-(4-fluorophenyl)-3-[(3-fluorophenyl)methyl]pyrimidin-4-one
CID 21089595
3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 4809358
5-bromo-3-[(3-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090133
3-bromo-1-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
CID 11224847
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
7-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 142682778
3-[(3-fluorophenyl)methyl]-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-4-one
CID 21090105
5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
CID 21089586

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one (CID 21089590) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one is O=c1c(Br)c(NCc2cccc(C(F)(F)F)c2)ncn1Cc1cccc(F)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
The InChIKey is ZPSRCIGUSZNDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF4N3O/c20-16-17(25-9-12-3-1-5-14(7-12)19(22,23)24)26-11-27(18(16)28)10-13-4-2-6-15(21)8-13/h1-8,11,25H,9-10H2.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one has a molecular weight of 456.24 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one is sourced from PubChem (CID 21089590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).