(9aS)-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 86636929

IUPAC(9aS)-8-(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(N2CCN3CCOC[C@@H]3C2)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/t9-/m0/s1
InChIKeyPXFTYSXILYMPTC-VIFPVBQESA-N
MW286.74 g/mol
LogP1.10
Rot. Bonds1

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

(9aS)-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 86636929) has the molecular formula C12H16ClFN4O and a molecular weight of 286.74 g/mol. Its IUPAC name is (9aS)-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 Name(9aS)-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 CID86636929
Molecular FormulaC12H16ClFN4O
Molecular Weight286.74 g/mol
Exact Mass286.10
IUPAC Name(9aS)-8-(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(N2CCN3CCOC[C@@H]3C2)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/t9-/m0/s1
InChIKeyPXFTYSXILYMPTC-VIFPVBQESA-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

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

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Frequently Asked Questions

What is the IUPAC name of (9aS)-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 (9aS)-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 86636929) is (9aS)-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 (9aS)-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 (9aS)-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(N2CCN3CCOC[C@@H]3C2)n1.
What is the InChIKey of (9aS)-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-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of (9aS)-8-(6-chloro-5-fluoro-2-methylpyrimidin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(9aS)-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 (9aS)-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 86636929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).