5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one

C8H12BrN3O3 — CID 136870604

IUPAC5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O3/c1-15-3-5(2-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyAWWPEOSCIYGVDI-UHFFFAOYSA-N
MW278.11 g/mol
LogP-0.05
Rot. Bonds5

About 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136870604) has the molecular formula C8H12BrN3O3 and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136870604
Molecular FormulaC8H12BrN3O3
Molecular Weight278.11 g/mol
Exact Mass277.01
IUPAC Name5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O3/c1-15-3-5(2-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyAWWPEOSCIYGVDI-UHFFFAOYSA-N
XLogP-0.05
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one (CID 136870604) is 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one is COCC(CO)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is AWWPEOSCIYGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3/c1-15-3-5(2-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 278.11 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136870604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).