4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one

C18H16BrFN4O — CID 70682469

IUPAC4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
SMILESCc1cc(NCCc2cc[nH]c(=O)c2)nc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C18H16BrFN4O/c1-11-8-16(21-6-4-12-5-7-22-17(25)9-12)24-18(23-11)13-2-3-14(19)15(20)10-13/h2-3,5,7-10H,4,6H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyVQEVFRZOHYKWBE-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.70
Rot. Bonds5

About 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one

4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one (PubChem CID 70682469) has the molecular formula C18H16BrFN4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
PubChem CID70682469
Molecular FormulaC18H16BrFN4O
Molecular Weight403.26 g/mol
Exact Mass402.05
IUPAC Name4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
SMILESCc1cc(NCCc2cc[nH]c(=O)c2)nc(-c2ccc(Br)c(F)c2)n1
InChIInChI=1S/C18H16BrFN4O/c1-11-8-16(21-6-4-12-5-7-22-17(25)9-12)24-18(23-11)13-2-3-14(19)15(20)10-13/h2-3,5,7-10H,4,6H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyVQEVFRZOHYKWBE-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one (CID 70682469) is 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one is Cc1cc(NCCc2cc[nH]c(=O)c2)nc(-c2ccc(Br)c(F)c2)n1.
What is the InChIKey of 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one?
The InChIKey is VQEVFRZOHYKWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O/c1-11-8-16(21-6-4-12-5-7-22-17(25)9-12)24-18(23-11)13-2-3-14(19)15(20)10-13/h2-3,5,7-10H,4,6H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one?
4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one has a molecular weight of 403.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-bromo-3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one is sourced from PubChem (CID 70682469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).