5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine

C12H18N4O3S — CID 62158231

IUPAC5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(S(=O)(=O)N2CCOC3CCCC32)cn1
InChIInChI=1S/C12H18N4O3S/c1-13-12-14-7-9(8-15-12)20(17,18)16-5-6-19-11-4-2-3-10(11)16/h7-8,10-11H,2-6H2,1H3,(H,13,14,15)
InChIKeyLGVFLPSSRAIFKQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.46
Rot. Bonds3

About 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine

5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine (PubChem CID 62158231) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
PubChem CID62158231
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(S(=O)(=O)N2CCOC3CCCC32)cn1
InChIInChI=1S/C12H18N4O3S/c1-13-12-14-7-9(8-15-12)20(17,18)16-5-6-19-11-4-2-3-10(11)16/h7-8,10-11H,2-6H2,1H3,(H,13,14,15)
InChIKeyLGVFLPSSRAIFKQ-UHFFFAOYSA-N
XLogP0.46
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine (CID 62158231) is 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine is CNc1ncc(S(=O)(=O)N2CCOC3CCCC32)cn1.
What is the InChIKey of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine?
The InChIKey is LGVFLPSSRAIFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-13-12-14-7-9(8-15-12)20(17,18)16-5-6-19-11-4-2-3-10(11)16/h7-8,10-11H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine?
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine has a molecular weight of 298.37 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 62158231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).