5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one

C9H15BrN4O2 — CID 136979108

IUPAC5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one
SMILESCC(O)CNCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H15BrN4O2/c1-6(15)4-11-2-3-12-8-7(10)9(16)14-5-13-8/h5-6,11,15H,2-4H2,1H3,(H2,12,13,14,16)
InChIKeyXHBKRESJGRJIMD-UHFFFAOYSA-N
MW291.15 g/mol
LogP-0.09
Rot. Bonds6

About 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one

5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136979108) has the molecular formula C9H15BrN4O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one
PubChem CID136979108
Molecular FormulaC9H15BrN4O2
Molecular Weight291.15 g/mol
Exact Mass290.04
IUPAC Name5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one
SMILESCC(O)CNCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H15BrN4O2/c1-6(15)4-11-2-3-12-8-7(10)9(16)14-5-13-8/h5-6,11,15H,2-4H2,1H3,(H2,12,13,14,16)
InChIKeyXHBKRESJGRJIMD-UHFFFAOYSA-N
XLogP-0.09
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790781
5-Bromo-3-[2-hydroxy-3-(methylamino)propyl]pyrimidin-4-one
CID 66310176
5-Bromo-3-[3-(ethylamino)-2-hydroxypropyl]pyrimidin-4-one
CID 66310392
5-bromo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820298
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 136849662
5-bromo-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136956026
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-[2-methoxyethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136956574
5-bromo-4-[(2-hydroxy-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136956762
5-bromo-4-(3-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136956810
5-bromo-4-(2,3-dihydroxypropylamino)-1H-pyrimidin-6-one
CID 136956914

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one (CID 136979108) is 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one is CC(O)CNCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is XHBKRESJGRJIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O2/c1-6(15)4-11-2-3-12-8-7(10)9(16)14-5-13-8/h5-6,11,15H,2-4H2,1H3,(H2,12,13,14,16).
What are the key properties of 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 291.15 g/mol, XLogP of -0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(2-hydroxypropylamino)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136979108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).