5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one

C8H12BrN3O4 — CID 136866836

IUPAC5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)(CO)CO)c1Br
InChIInChI=1S/C8H12BrN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16)
InChIKeyWUQWGRNPQTXJCC-UHFFFAOYSA-N
MW294.11 g/mol
LogP-1.34
Rot. Bonds5

About 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136866836) has the molecular formula C8H12BrN3O4 and a molecular weight of 294.11 g/mol. Its IUPAC name is 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136866836
Molecular FormulaC8H12BrN3O4
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Name5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC(CO)(CO)CO)c1Br
InChIInChI=1S/C8H12BrN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16)
InChIKeyWUQWGRNPQTXJCC-UHFFFAOYSA-N
XLogP-1.34
TPSA118.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866835
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866839
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136866840
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870604
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871936
5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949430
5-bromo-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136956026
5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956073
5-bromo-4-(1-hydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956083
5-bromo-4-(1,3-dihydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956713
5-bromo-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956930

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one (CID 136866836) is 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC(CO)(CO)CO)c1Br.
What is the InChIKey of 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is WUQWGRNPQTXJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3H2,(H2,10,11,12,16).
What are the key properties of 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 294.11 g/mol, XLogP of -1.34, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136866836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).