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

C9H14BrN3O3 — CID 136901113

IUPAC5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CCO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-16-4-6(2-3-14)13-8-7(10)9(15)12-5-11-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyWHHNWIASEBBFCW-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.34
Rot. Bonds6

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

5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136901113) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136901113
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCOCC(CCO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-16-4-6(2-3-14)13-8-7(10)9(15)12-5-11-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyWHHNWIASEBBFCW-UHFFFAOYSA-N
XLogP0.34
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-amino-4-methoxybutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136805762
5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
4-[(1-amino-3-methoxypropan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136870581
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
4-[(4-amino-1-methoxybutan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136901097
5-amino-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901112
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901119
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901120
5-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901121
5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949430
5-bromo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136955940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136901113) is 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one is COCC(CCO)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is WHHNWIASEBBFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-16-4-6(2-3-14)13-8-7(10)9(15)12-5-11-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 292.13 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136901113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).