5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one

C7H8BrF2N3O2 — CID 136849683

IUPAC5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)CO)c1Br
InChIInChI=1S/C7H8BrF2N3O2/c8-4-5(12-3-13-6(4)15)11-1-7(9,10)2-14/h3,14H,1-2H2,(H2,11,12,13,15)
InChIKeyZZJNHWFIQZPKQH-UHFFFAOYSA-N
MW284.06 g/mol
LogP0.57
Rot. Bonds4

About 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136849683) has the molecular formula C7H8BrF2N3O2 and a molecular weight of 284.06 g/mol. Its IUPAC name is 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136849683
Molecular FormulaC7H8BrF2N3O2
Molecular Weight284.06 g/mol
Exact Mass282.98
IUPAC Name5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)CO)c1Br
InChIInChI=1S/C7H8BrF2N3O2/c8-4-5(12-3-13-6(4)15)11-1-7(9,10)2-14/h3,14H,1-2H2,(H2,11,12,13,15)
InChIKeyZZJNHWFIQZPKQH-UHFFFAOYSA-N
XLogP0.57
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136849683) is 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)(F)CO)c1Br.
What is the InChIKey of 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is ZZJNHWFIQZPKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3O2/c8-4-5(12-3-13-6(4)15)11-1-7(9,10)2-14/h3,14H,1-2H2,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 284.06 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136849683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).