1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone

C18H12BrF2N3O — CID 167596401

IUPAC1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(Cc2ccc(F)c(F)c2)cn1)c1ncc(Br)cn1
InChIInChI=1S/C18H12BrF2N3O/c19-13-9-23-18(24-10-13)17(25)7-14-3-1-12(8-22-14)5-11-2-4-15(20)16(21)6-11/h1-4,6,8-10H,5,7H2
InChIKeyJCXJUIMXQXKENV-UHFFFAOYSA-N
MW404.21 g/mol
LogP3.93
Rot. Bonds5

About 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone

1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone (PubChem CID 167596401) has the molecular formula C18H12BrF2N3O and a molecular weight of 404.21 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone
PubChem CID167596401
Molecular FormulaC18H12BrF2N3O
Molecular Weight404.21 g/mol
Exact Mass403.01
IUPAC Name1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(Cc2ccc(F)c(F)c2)cn1)c1ncc(Br)cn1
InChIInChI=1S/C18H12BrF2N3O/c19-13-9-23-18(24-10-13)17(25)7-14-3-1-12(8-22-14)5-11-2-4-15(20)16(21)6-11/h1-4,6,8-10H,5,7H2
InChIKeyJCXJUIMXQXKENV-UHFFFAOYSA-N
XLogP3.93
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone (CID 167596401) is 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone is O=C(Cc1ccc(Cc2ccc(F)c(F)c2)cn1)c1ncc(Br)cn1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone?
The InChIKey is JCXJUIMXQXKENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O/c19-13-9-23-18(24-10-13)17(25)7-14-3-1-12(8-22-14)5-11-2-4-15(20)16(21)6-11/h1-4,6,8-10H,5,7H2.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone?
1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone has a molecular weight of 404.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-2-[5-[(3,4-difluorophenyl)methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 167596401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).