N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine

C11H15Cl2N5O — CID 81036180

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C11H15Cl2N5O/c12-9-10(15-11(13)17-16-9)14-4-8-5-18-3-1-2-7(18)6-19-8/h7-8H,1-6H2,(H,14,15,17)
InChIKeyWIXSMGAFZLOYKN-UHFFFAOYSA-N
MW304.18 g/mol
LogP1.45
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine (PubChem CID 81036180) has the molecular formula C11H15Cl2N5O and a molecular weight of 304.18 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine
PubChem CID81036180
Molecular FormulaC11H15Cl2N5O
Molecular Weight304.18 g/mol
Exact Mass303.07
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine
SMILESClc1nnc(Cl)c(NCC2CN3CCCC3CO2)n1
InChIInChI=1S/C11H15Cl2N5O/c12-9-10(15-11(13)17-16-9)14-4-8-5-18-3-1-2-7(18)6-19-8/h7-8H,1-6H2,(H,14,15,17)
InChIKeyWIXSMGAFZLOYKN-UHFFFAOYSA-N
XLogP1.45
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine (CID 81036180) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine is Clc1nnc(Cl)c(NCC2CN3CCCC3CO2)n1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine?
The InChIKey is WIXSMGAFZLOYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N5O/c12-9-10(15-11(13)17-16-9)14-4-8-5-18-3-1-2-7(18)6-19-8/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine has a molecular weight of 304.18 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,6-dichloro-1,2,4-triazin-5-amine is sourced from PubChem (CID 81036180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).