[(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol

C14H21FN4OS — CID 15512073

IUPAC[(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
SMILESCSc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)ncc1F
InChIInChI=1S/C14H21FN4OS/c1-21-13-12(15)6-16-14(17-13)19-5-4-18-7-10(9-20)2-3-11(18)8-19/h6,10-11,20H,2-5,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyFXRVUUQPBNYOJV-MNOVXSKESA-N
MW312.41 g/mol
LogP1.23
Rot. Bonds3

About [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol

[(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol (PubChem CID 15512073) has the molecular formula C14H21FN4OS and a molecular weight of 312.41 g/mol. Its IUPAC name is [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol.

Molecular Properties

Compound Name[(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
PubChem CID15512073
Molecular FormulaC14H21FN4OS
Molecular Weight312.41 g/mol
Exact Mass312.14
IUPAC Name[(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
SMILESCSc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)ncc1F
InChIInChI=1S/C14H21FN4OS/c1-21-13-12(15)6-16-14(17-13)19-5-4-18-7-10(9-20)2-3-11(18)8-19/h6,10-11,20H,2-5,7-9H2,1H3/t10-,11+/m1/s1
InChIKeyFXRVUUQPBNYOJV-MNOVXSKESA-N
XLogP1.23
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The IUPAC name of [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol (CID 15512073) is [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol.
What is the SMILES notation for [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The canonical SMILES for [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol is CSc1nc(N2CCN3C[C@H](CO)CC[C@H]3C2)ncc1F.
What is the InChIKey of [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The InChIKey is FXRVUUQPBNYOJV-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21FN4OS/c1-21-13-12(15)6-16-14(17-13)19-5-4-18-7-10(9-20)2-3-11(18)8-19/h6,10-11,20H,2-5,7-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
[(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol has a molecular weight of 312.41 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aS)-2-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol is sourced from PubChem (CID 15512073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).