2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one

C12H16BrN3O2 — CID 114205536

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CN3CCCC3CO2)ncc1CBr
InChIInChI=1S/C12H16BrN3O2/c13-4-8-5-14-11(15-12(8)17)10-6-16-3-1-2-9(16)7-18-10/h5,9-10H,1-4,6-7H2,(H,14,15,17)
InChIKeyIHCASLUOORLZJO-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.20
Rot. Bonds2

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one (PubChem CID 114205536) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one
PubChem CID114205536
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CN3CCCC3CO2)ncc1CBr
InChIInChI=1S/C12H16BrN3O2/c13-4-8-5-14-11(15-12(8)17)10-6-16-3-1-2-9(16)7-18-10/h5,9-10H,1-4,6-7H2,(H,14,15,17)
InChIKeyIHCASLUOORLZJO-UHFFFAOYSA-N
XLogP1.20
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1H-pyrimidin-6-one
CID 79077378
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 79077582
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidin-6-one
CID 79077969
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-1H-pyrimidin-6-one
CID 79078175
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 104189751
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(aminomethyl)-1H-pyrimidin-6-one
CID 113385095
5-(bromomethyl)-2-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 133630699
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-amino-1H-pyrimidin-6-one
CID 136293452
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-amino-5-methyl-1H-pyrimidin-6-one
CID 136293459
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136293469
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-amino-5-ethyl-1H-pyrimidin-6-one
CID 136293474

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one (CID 114205536) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CN3CCCC3CO2)ncc1CBr.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one?
The InChIKey is IHCASLUOORLZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-4-8-5-14-11(15-12(8)17)10-6-16-3-1-2-9(16)7-18-10/h5,9-10H,1-4,6-7H2,(H,14,15,17).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one has a molecular weight of 314.18 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(bromomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).