4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine

C13H17N7O — CID 80790707

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(N2CCOC3CCCC32)nc(-n2cccn2)n1
InChIInChI=1S/C13H17N7O/c14-11-16-12(18-13(17-11)20-6-2-5-15-20)19-7-8-21-10-4-1-3-9(10)19/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,16,17,18)
InChIKeyYDSSMBBSFKGXLN-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.40
Rot. Bonds2

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 80790707) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
PubChem CID80790707
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESNc1nc(N2CCOC3CCCC32)nc(-n2cccn2)n1
InChIInChI=1S/C13H17N7O/c14-11-16-12(18-13(17-11)20-6-2-5-15-20)19-7-8-21-10-4-1-3-9(10)19/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,16,17,18)
InChIKeyYDSSMBBSFKGXLN-UHFFFAOYSA-N
XLogP0.40
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine (CID 80790707) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine is Nc1nc(N2CCOC3CCCC32)nc(-n2cccn2)n1.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is YDSSMBBSFKGXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c14-11-16-12(18-13(17-11)20-6-2-5-15-20)19-7-8-21-10-4-1-3-9(10)19/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,16,17,18).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 287.33 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80790707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).