2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one

C17H14BrFN4O — CID 67775132

IUPAC2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCc2ccc(F)c(Br)c2)ncc1Cc1cncnc1
InChIInChI=1S/C17H14BrFN4O/c18-14-6-11(1-3-15(14)19)2-4-16-22-9-13(17(24)23-16)5-12-7-20-10-21-8-12/h1,3,6-10H,2,4-5H2,(H,22,23,24)
InChIKeyGXYHZLITXLXZBG-UHFFFAOYSA-N
MW389.23 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one

2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 67775132) has the molecular formula C17H14BrFN4O and a molecular weight of 389.23 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
PubChem CID67775132
Molecular FormulaC17H14BrFN4O
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCc2ccc(F)c(Br)c2)ncc1Cc1cncnc1
InChIInChI=1S/C17H14BrFN4O/c18-14-6-11(1-3-15(14)19)2-4-16-22-9-13(17(24)23-16)5-12-7-20-10-21-8-12/h1,3,6-10H,2,4-5H2,(H,22,23,24)
InChIKeyGXYHZLITXLXZBG-UHFFFAOYSA-N
XLogP2.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one (CID 67775132) is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CCc2ccc(F)c(Br)c2)ncc1Cc1cncnc1.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is GXYHZLITXLXZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O/c18-14-6-11(1-3-15(14)19)2-4-16-22-9-13(17(24)23-16)5-12-7-20-10-21-8-12/h1,3,6-10H,2,4-5H2,(H,22,23,24).
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 389.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 67775132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).