5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one

C9H12BrN3O2 — CID 136957310

IUPAC5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCC2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-6-7(11-5-12-8(6)15)13-9(4-14)2-1-3-9/h5,14H,1-4H2,(H2,11,12,13,15)
InChIKeyLJMAJSGOXQITTE-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.86
Rot. Bonds3

About 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one (PubChem CID 136957310) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one
PubChem CID136957310
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2(CO)CCC2)c1Br
InChIInChI=1S/C9H12BrN3O2/c10-6-7(11-5-12-8(6)15)13-9(4-14)2-1-3-9/h5,14H,1-4H2,(H2,11,12,13,15)
InChIKeyLJMAJSGOXQITTE-UHFFFAOYSA-N
XLogP0.86
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[[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-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956073
5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956305
5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136956559
5-bromo-4-[[1-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136956567
5-bromo-4-[(3-hydroxycyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136956894
5-bromo-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956930
5-bromo-4-(5-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one
CID 136956975

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one (CID 136957310) is 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2(CO)CCC2)c1Br.
What is the InChIKey of 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one?
The InChIKey is LJMAJSGOXQITTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-6-7(11-5-12-8(6)15)13-9(4-14)2-1-3-9/h5,14H,1-4H2,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one has a molecular weight of 274.12 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[1-(hydroxymethyl)cyclobutyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).