N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine

C15H24N4O — CID 79088365

IUPACN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(C2CN3CCCC3CO2)n1
InChIInChI=1S/C15H24N4O/c1-2-6-16-9-12-5-7-17-15(18-12)14-10-19-8-3-4-13(19)11-20-14/h5,7,13-14,16H,2-4,6,8-11H2,1H3
InChIKeyAEQBCLMNMHMMFW-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.51
Rot. Bonds5

About N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 79088365) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID79088365
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC NameN-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(C2CN3CCCC3CO2)n1
InChIInChI=1S/C15H24N4O/c1-2-6-16-9-12-5-7-17-15(18-12)14-10-19-8-3-4-13(19)11-20-14/h5,7,13-14,16H,2-4,6,8-11H2,1H3
InChIKeyAEQBCLMNMHMMFW-UHFFFAOYSA-N
XLogP1.51
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine (CID 79088365) is N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(C2CN3CCCC3CO2)n1.
What is the InChIKey of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is AEQBCLMNMHMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-2-6-16-9-12-5-7-17-15(18-12)14-10-19-8-3-4-13(19)11-20-14/h5,7,13-14,16H,2-4,6,8-11H2,1H3.
What are the key properties of N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 276.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79088365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).