4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C12H16BrN3O — CID 107082323

IUPAC4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESBrCc1cnc(N2CCOC3CCCC32)nc1
InChIInChI=1S/C12H16BrN3O/c13-6-9-7-14-12(15-8-9)16-4-5-17-11-3-1-2-10(11)16/h7-8,10-11H,1-6H2
InChIKeyIPZZLSVRQLLSMY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.13
Rot. Bonds2

About 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 107082323) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID107082323
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESBrCc1cnc(N2CCOC3CCCC32)nc1
InChIInChI=1S/C12H16BrN3O/c13-6-9-7-14-12(15-8-9)16-4-5-17-11-3-1-2-10(11)16/h7-8,10-11H,1-6H2
InChIKeyIPZZLSVRQLLSMY-UHFFFAOYSA-N
XLogP2.13
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidin-5-yl]ethanamine
CID 113388520
(4aR,8aR)-4-pyrimidin-2-yl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 98775699
1-[6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-pyridinyl]propan-2-amine
CID 80634441
2-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]ethanamine
CID 80634674
4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62000950
4-[3-bromo-4-(bromomethyl)phenyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 114060503
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrimidine-4-carboxylic acid
CID 107553724
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromopyrimidin-2-amine
CID 80811772
N-[[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62289596
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine
CID 62293722
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-4-methylpyridin-3-amine
CID 104506658
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)pyrazin-2-amine
CID 80653626

Frequently Asked Questions

What is the IUPAC name of 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 107082323) is 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is BrCc1cnc(N2CCOC3CCCC32)nc1.
What is the InChIKey of 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is IPZZLSVRQLLSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-6-9-7-14-12(15-8-9)16-4-5-17-11-3-1-2-10(11)16/h7-8,10-11H,1-6H2.
What are the key properties of 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 298.18 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(bromomethyl)pyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 107082323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).