6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride

C13H23ClFN3O2 — CID 163281638

IUPAC6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
SMILESCCC(C)CN1CC2NCCC(=O)N2C(CF)C1=O.Cl
InChIInChI=1S/C13H22FN3O2.ClH/c1-3-9(2)7-16-8-11-15-5-4-12(18)17(11)10(6-14)13(16)19;/h9-11,15H,3-8H2,1-2H3;1H
InChIKeyRTBHTRIGTMBXFT-UHFFFAOYSA-N
MW307.80 g/mol
LogP0.78
Rot. Bonds4

About 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride

6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride (PubChem CID 163281638) has the molecular formula C13H23ClFN3O2 and a molecular weight of 307.80 g/mol. Its IUPAC name is 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride.

Molecular Properties

Compound Name6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
PubChem CID163281638
Molecular FormulaC13H23ClFN3O2
Molecular Weight307.80 g/mol
Exact Mass307.15
IUPAC Name6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
SMILESCCC(C)CN1CC2NCCC(=O)N2C(CF)C1=O.Cl
InChIInChI=1S/C13H22FN3O2.ClH/c1-3-9(2)7-16-8-11-15-5-4-12(18)17(11)10(6-14)13(16)19;/h9-11,15H,3-8H2,1-2H3;1H
InChIKeyRTBHTRIGTMBXFT-UHFFFAOYSA-N
XLogP0.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
The IUPAC name of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride (CID 163281638) is 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride.
What is the SMILES notation for 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
The canonical SMILES for 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride is CCC(C)CN1CC2NCCC(=O)N2C(CF)C1=O.Cl.
What is the InChIKey of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
The InChIKey is RTBHTRIGTMBXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2.ClH/c1-3-9(2)7-16-8-11-15-5-4-12(18)17(11)10(6-14)13(16)19;/h9-11,15H,3-8H2,1-2H3;1H.
What are the key properties of 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride has a molecular weight of 307.80 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(fluoromethyl)-8-(2-methylbutyl)-1,2,3,6,9,9a-hexahydropyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride is sourced from PubChem (CID 163281638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).