5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine

C13H21N5O2S — CID 79920449

IUPAC5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(S(=O)(=O)N2CCN3CCCCC3C2)cn1
InChIInChI=1S/C13H21N5O2S/c1-14-13-15-8-12(9-16-13)21(19,20)18-7-6-17-5-3-2-4-11(17)10-18/h8-9,11H,2-7,10H2,1H3,(H,14,15,16)
InChIKeyGRXJNTAYYPUSMO-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.38
Rot. Bonds3

About 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine

5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine (PubChem CID 79920449) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
PubChem CID79920449
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(S(=O)(=O)N2CCN3CCCCC3C2)cn1
InChIInChI=1S/C13H21N5O2S/c1-14-13-15-8-12(9-16-13)21(19,20)18-7-6-17-5-3-2-4-11(17)10-18/h8-9,11H,2-7,10H2,1H3,(H,14,15,16)
InChIKeyGRXJNTAYYPUSMO-UHFFFAOYSA-N
XLogP0.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine (CID 79920449) is 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine is CNc1ncc(S(=O)(=O)N2CCN3CCCCC3C2)cn1.
What is the InChIKey of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine?
The InChIKey is GRXJNTAYYPUSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-14-13-15-8-12(9-16-13)21(19,20)18-7-6-17-5-3-2-4-11(17)10-18/h8-9,11H,2-7,10H2,1H3,(H,14,15,16).
What are the key properties of 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine?
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine has a molecular weight of 311.41 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 79920449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).