5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one

C8H12BrN3O3 — CID 136956902

IUPAC5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(O)(CO)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O3/c1-8(15,3-13)2-10-6-5(9)7(14)12-4-11-6/h4,13,15H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyLPQTUDQSMHHMPT-UHFFFAOYSA-N
MW278.11 g/mol
LogP-0.31
Rot. Bonds4

About 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136956902) has the molecular formula C8H12BrN3O3 and a molecular weight of 278.11 g/mol. Its IUPAC name is 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136956902
Molecular FormulaC8H12BrN3O3
Molecular Weight278.11 g/mol
Exact Mass277.01
IUPAC Name5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
SMILESCC(O)(CO)CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3O3/c1-8(15,3-13)2-10-6-5(9)7(14)12-4-11-6/h4,13,15H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyLPQTUDQSMHHMPT-UHFFFAOYSA-N
XLogP-0.31
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136766523
5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
CID 136805767
5-bromo-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949430
5-bromo-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136956029
5-bromo-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956073
5-bromo-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136956077
5-bromo-4-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956749
5-bromo-4-[(2-hydroxy-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136956762
5-bromo-4-[(2-hydroxy-2-methylbutyl)amino]-1H-pyrimidin-6-one
CID 136956782
5-bromo-4-[(3-hydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136956793
5-bromo-4-(3-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136956810
4-[(2,3-dihydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956900

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one (CID 136956902) is 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one is CC(O)(CO)CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is LPQTUDQSMHHMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3/c1-8(15,3-13)2-10-6-5(9)7(14)12-4-11-6/h4,13,15H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 278.11 g/mol, XLogP of -0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).