2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine

C15H21IN4O — CID 79096576

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CN3CCCC3CO2)nc(C2CC2)c1I
InChIInChI=1S/C15H21IN4O/c1-17-15-12(16)13(9-4-5-9)18-14(19-15)11-7-20-6-2-3-10(20)8-21-11/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyMEZAQUDDBDIYBL-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.54
Rot. Bonds3

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 79096576) has the molecular formula C15H21IN4O and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID79096576
Molecular FormulaC15H21IN4O
Molecular Weight400.26 g/mol
Exact Mass400.08
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CN3CCCC3CO2)nc(C2CC2)c1I
InChIInChI=1S/C15H21IN4O/c1-17-15-12(16)13(9-4-5-9)18-14(19-15)11-7-20-6-2-3-10(20)8-21-11/h9-11H,2-8H2,1H3,(H,17,18,19)
InChIKeyMEZAQUDDBDIYBL-UHFFFAOYSA-N
XLogP2.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine 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)-5-iodo-N-methylpyrimidin-4-amine
CID 79088263
[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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 79088716
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
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
6-cyclopropyl-5-iodo-N-methyl-2-(4-methylcyclohexyl)pyrimidin-4-amine
CID 66303801
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-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 79078369
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 79077064
6-cyclopropyl-2-(2,2-dimethylcyclopropyl)-5-iodo-N-methylpyrimidin-4-amine
CID 107925746
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-propylpyrimidin-4-amine
CID 79089352
3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79086051

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)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine (CID 79096576) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(C2CN3CCCC3CO2)nc(C2CC2)c1I.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is MEZAQUDDBDIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN4O/c1-17-15-12(16)13(9-4-5-9)18-14(19-15)11-7-20-6-2-3-10(20)8-21-11/h9-11H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 400.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 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)-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 79096576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).