5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one

C9H14BrN3O3 — CID 136805767

IUPAC5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyWBXBSFSPZYRDIF-UHFFFAOYSA-N
MW292.13 g/mol
LogP0.34
Rot. Bonds6

About 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one (PubChem CID 136805767) has the molecular formula C9H14BrN3O3 and a molecular weight of 292.13 g/mol. Its IUPAC name is 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
PubChem CID136805767
Molecular FormulaC9H14BrN3O3
Molecular Weight292.13 g/mol
Exact Mass291.02
IUPAC Name5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H14BrN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyWBXBSFSPZYRDIF-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one (CID 136805767) is 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one is COCC(O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is WBXBSFSPZYRDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O3/c1-16-4-6(14)2-3-11-8-7(10)9(15)13-5-12-8/h5-6,14H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-hydroxy-4-methoxybutyl)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-[(3-hydroxy-4-methoxybutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).