5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

C9H14BrN3O3 — CID 136871936

IUPAC5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16)
InChIKeyGZGBDNGWDWFQMF-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.08
Rot. Bonds5

About 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136871936) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136871936
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16)
InChIKeyGZGBDNGWDWFQMF-UHFFFAOYSA-N
XLogP0.08
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730452
5-bromo-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849672
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866836
5-bromo-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870593
5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870604
5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871932
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871935
5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871937
5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901113
5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949430
5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (CID 136871936) is 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is GZGBDNGWDWFQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4H2,1H3,(H2,11,12,13,16).
What are the key properties of 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 292.13 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136871936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).