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

C7H8BrF2N3O2 — CID 136790781

IUPAC5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)F)c1Br
InChIInChI=1S/C7H8BrF2N3O2/c8-4-6(12-2-13-7(4)15)11-1-3(14)5(9)10/h2-3,5,14H,1H2,(H2,11,12,13,15)
InChIKeyGDLUWFIIYTWICO-UHFFFAOYSA-N
MW284.06 g/mol
LogP0.57
Rot. Bonds4

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

5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790781) has the molecular formula C7H8BrF2N3O2 and a molecular weight of 284.06 g/mol. Its IUPAC name is 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790781
Molecular FormulaC7H8BrF2N3O2
Molecular Weight284.06 g/mol
Exact Mass282.98
IUPAC Name5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)F)c1Br
InChIInChI=1S/C7H8BrF2N3O2/c8-4-6(12-2-13-7(4)15)11-1-3(14)5(9)10/h2-3,5,14H,1H2,(H2,11,12,13,15)
InChIKeyGDLUWFIIYTWICO-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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Related Compounds

5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737794
5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737801
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790770
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790784
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136790785
5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849683
5-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136896835
5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956680
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 136849662

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790781) is 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C(F)F)c1Br.
What is the InChIKey of 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is GDLUWFIIYTWICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3O2/c8-4-6(12-2-13-7(4)15)11-1-3(14)5(9)10/h2-3,5,14H,1H2,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3,3-difluoro-2-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-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).