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

C12H18N4O2 — CID 113385095

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(aminomethyl)-1H-pyrimidin-6-one
SMILESNCc1cnc(C2CN3CCCC3CO2)[nH]c1=O
InChIInChI=1S/C12H18N4O2/c13-4-8-5-14-11(15-12(8)17)10-6-16-3-1-2-9(16)7-18-10/h5,9-10H,1-4,6-7,13H2,(H,14,15,17)
InChIKeyBXAUFNFDDZPISO-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.24
Rot. Bonds2

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(aminomethyl)-1H-pyrimidin-6-one (PubChem CID 113385095) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 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-(aminomethyl)-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-(aminomethyl)-1H-pyrimidin-6-one
PubChem CID113385095
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(aminomethyl)-1H-pyrimidin-6-one
SMILESNCc1cnc(C2CN3CCCC3CO2)[nH]c1=O
InChIInChI=1S/C12H18N4O2/c13-4-8-5-14-11(15-12(8)17)10-6-16-3-1-2-9(16)7-18-10/h5,9-10H,1-4,6-7,13H2,(H,14,15,17)
InChIKeyBXAUFNFDDZPISO-UHFFFAOYSA-N
XLogP-0.24
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 79077683
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
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 79096388
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
5-(aminomethyl)-2-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 104189996
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
2-(oxolan-2-yl)-5-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 114206284
5-[(2-methylpropylamino)methyl]-2-(oxolan-2-yl)-1H-pyrimidin-6-one
CID 114206357
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-(aminomethyl)-1H-pyrimidin-6-one
CID 136277931

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-(aminomethyl)-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-(aminomethyl)-1H-pyrimidin-6-one (CID 113385095) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-1H-pyrimidin-6-one is NCc1cnc(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)-5-(aminomethyl)-1H-pyrimidin-6-one?
The InChIKey is BXAUFNFDDZPISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-4-8-5-14-11(15-12(8)17)10-6-16-3-1-2-9(16)7-18-10/h5,9-10H,1-4,6-7,13H2,(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-(aminomethyl)-1H-pyrimidin-6-one?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-(aminomethyl)-1H-pyrimidin-6-one has a molecular weight of 250.30 g/mol, XLogP of -0.24, 2 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)-5-(aminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 113385095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).