5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one

C9H12BrN3O3 — CID 136675560

IUPAC5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCOC2)c1Br
InChIInChI=1S/C9H12BrN3O3/c10-6-7(12-5-13-8(6)14)11-3-9(15)1-2-16-4-9/h5,15H,1-4H2,(H2,11,12,13,14)
InChIKeyFQNAUCNQOJXBSZ-UHFFFAOYSA-N
MW290.12 g/mol
LogP0.10
Rot. Bonds3

About 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136675560) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136675560
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(O)CCOC2)c1Br
InChIInChI=1S/C9H12BrN3O3/c10-6-7(12-5-13-8(6)14)11-3-9(15)1-2-16-4-9/h5,15H,1-4H2,(H2,11,12,13,14)
InChIKeyFQNAUCNQOJXBSZ-UHFFFAOYSA-N
XLogP0.10
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.10
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-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136675560) is 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(O)CCOC2)c1Br.
What is the InChIKey of 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is FQNAUCNQOJXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c10-6-7(12-5-13-8(6)14)11-3-9(15)1-2-16-4-9/h5,15H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 290.12 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136675560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).