8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C12H16ClFN4O — CID 90422601

IUPAC8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1nc(Cl)c(F)c(N2CCN3CCOCC3C2)n1
InChIInChI=1S/C12H16ClFN4O/c1-8-15-11(13)10(14)12(16-8)18-3-2-17-4-5-19-7-9(17)6-18/h9H,2-7H2,1H3
InChIKeyPXFTYSXILYMPTC-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.10
Rot. Bonds1

About 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 90422601) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID90422601
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC Name8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCc1nc(Cl)c(F)c(N2CCN3CCOCC3C2)n1
InChIInChI=1S/C12H16ClFN4O/c1-8-15-11(13)10(14)12(16-8)18-3-2-17-4-5-19-7-9(17)6-18/h9H,2-7H2,1H3
InChIKeyPXFTYSXILYMPTC-UHFFFAOYSA-N
XLogP1.10
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 90422601) is 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is Cc1nc(Cl)c(F)c(N2CCN3CCOCC3C2)n1.
What is the InChIKey of 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is PXFTYSXILYMPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O/c1-8-15-11(13)10(14)12(16-8)18-3-2-17-4-5-19-7-9(17)6-18/h9H,2-7H2,1H3.
What are the key properties of 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 286.74 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 90422601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).