5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one

C8H12BrN3O2 — CID 136956073

IUPAC5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-2-5(3-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyLAQWZXUOJNUYKE-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.72
Rot. Bonds4

About 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956073) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136956073
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCC(CO)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-2-5(3-13)12-7-6(9)8(14)11-4-10-7/h4-5,13H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyLAQWZXUOJNUYKE-UHFFFAOYSA-N
XLogP0.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772475
5-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136827310
5-bromo-4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847962
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866836
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-bromo-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901113
5-bromo-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901133
5-bromo-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902415
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-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one (CID 136956073) is 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one is CCC(CO)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is LAQWZXUOJNUYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-2-5(3-13)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-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 262.11 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).