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

C12H17N3O3 — CID 79077582

IUPAC2-(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
SMILESCc1c(O)nc(C2CN3CCCC3CO2)[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-7-11(16)13-10(14-12(7)17)9-5-15-4-2-3-8(15)6-18-9/h8-9H,2-6H2,1H3,(H2,13,14,16,17)
InChIKeyQLLFERQNDFPVFH-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.32
Rot. Bonds1

About 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

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 (PubChem CID 79077582) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID79077582
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(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
SMILESCc1c(O)nc(C2CN3CCCC3CO2)[nH]c1=O
InChIInChI=1S/C12H17N3O3/c1-7-11(16)13-10(14-12(7)17)9-5-15-4-2-3-8(15)6-18-9/h8-9H,2-6H2,1H3,(H2,13,14,16,17)
InChIKeyQLLFERQNDFPVFH-UHFFFAOYSA-N
XLogP0.32
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477885
methyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-amino-6-methylpyrimidine-5-carboxylate
CID 116647620
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79077578
3-(5-bromo-4,6-dichloropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79077183
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-bromo-1H-pyrimidine-6-thione
CID 106480824
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 79089276
3-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79078386
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 79088434
2-(2,2-dimethylcyclopropyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 107925351
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 79089379
ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79482118
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate
CID 102972436

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)-4-hydroxy-5-methyl-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)-4-hydroxy-5-methyl-1H-pyrimidin-6-one (CID 79077582) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(O)nc(C2CN3CCCC3CO2)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is QLLFERQNDFPVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-11(16)13-10(14-12(7)17)9-5-15-4-2-3-8(15)6-18-9/h8-9H,2-6H2,1H3,(H2,13,14,16,17).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one?
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 has a molecular weight of 251.29 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 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)-4-hydroxy-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 79077582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).