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

C12H17IN4O — CID 79088263

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CN3CCCC3CO2)ncc1I
InChIInChI=1S/C12H17IN4O/c1-14-11-9(13)5-15-12(16-11)10-6-17-4-2-3-8(17)7-18-10/h5,8,10H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyLGAJDDOIYJGYEV-UHFFFAOYSA-N
MW360.20 g/mol
LogP1.66
Rot. Bonds2

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 79088263) has the molecular formula C12H17IN4O and a molecular weight of 360.20 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-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)-5-iodo-N-methylpyrimidin-4-amine
PubChem CID79088263
Molecular FormulaC12H17IN4O
Molecular Weight360.20 g/mol
Exact Mass360.04
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CN3CCCC3CO2)ncc1I
InChIInChI=1S/C12H17IN4O/c1-14-11-9(13)5-15-12(16-11)10-6-17-4-2-3-8(17)7-18-10/h5,8,10H,2-4,6-7H2,1H3,(H,14,15,16)
InChIKeyLGAJDDOIYJGYEV-UHFFFAOYSA-N
XLogP1.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 51.66
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)-5-iodo-N-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-ethyl-4-N-methyl-6-N-[1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 171359760
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloro-5-fluoropyrimidin-4-amine
CID 79072345
5-fluoro-2-N,4-N-dimethyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80795856
2-N-ethyl-5-fluoro-4-N-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80795859
5-fluoro-4-N-methyl-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80795951
4-N-ethyl-5-fluoro-2-N-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80798983
4-N-ethyl-5-fluoro-4-N-(oxolan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80799053
2-N,4-N-diethyl-5-fluoro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80799055
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-fluoropyrimidin-2-amine
CID 80812727
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80812733
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-fluoro-N-methylpyrimidin-2-amine
CID 80812809
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 80812888

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-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)-5-iodo-N-methylpyrimidin-4-amine (CID 79088263) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-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)-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)-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(C2CN3CCCC3CO2)ncc1I.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is LGAJDDOIYJGYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O/c1-14-11-9(13)5-15-12(16-11)10-6-17-4-2-3-8(17)7-18-10/h5,8,10H,2-4,6-7H2,1H3,(H,14,15,16).
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-iodo-N-methylpyrimidin-4-amine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 360.20 g/mol, XLogP of 1.66, 2 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)-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 79088263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).