5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one

C8H10BrF2N3O2 — CID 136737794

IUPAC5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)F)c1Br
InChIInChI=1S/C8H10BrF2N3O2/c9-6-7(12-4-13-8(6)16)14(1-2-15)3-5(10)11/h4-5,15H,1-3H2,(H,12,13,16)
InChIKeyBATYVLDOVYFZKI-UHFFFAOYSA-N
MW298.09 g/mol
LogP0.60
Rot. Bonds5

About 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136737794) has the molecular formula C8H10BrF2N3O2 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
PubChem CID136737794
Molecular FormulaC8H10BrF2N3O2
Molecular Weight298.09 g/mol
Exact Mass296.99
IUPAC Name5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)F)c1Br
InChIInChI=1S/C8H10BrF2N3O2/c9-6-7(12-4-13-8(6)16)14(1-2-15)3-5(10)11/h4-5,15H,1-3H2,(H,12,13,16)
InChIKeyBATYVLDOVYFZKI-UHFFFAOYSA-N
XLogP0.60
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one (CID 136737794) is 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CC(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is BATYVLDOVYFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF2N3O2/c9-6-7(12-4-13-8(6)16)14(1-2-15)3-5(10)11/h4-5,15H,1-3H2,(H,12,13,16).
What are the key properties of 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 298.09 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136737794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).