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

C13H23ClFN3O2 — CID 175934304

IUPAC1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
SMILESCCC(C)CN1CC2N(CF)CCC(=O)N2CC1=O.Cl
InChIInChI=1S/C13H22FN3O2.ClH/c1-3-10(2)6-16-7-11-15(9-14)5-4-12(18)17(11)8-13(16)19;/h10-11H,3-9H2,1-2H3;1H
InChIKeyVVBGXVPZFLIERZ-UHFFFAOYSA-N
MW307.80 g/mol
LogP1.08
Rot. Bonds4

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

1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride (PubChem CID 175934304) has the molecular formula C13H23ClFN3O2 and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride.

Molecular Properties

Compound Name1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
PubChem CID175934304
Molecular FormulaC13H23ClFN3O2
Molecular Weight307.80 g/mol
Exact Mass307.15
IUPAC Name1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride
SMILESCCC(C)CN1CC2N(CF)CCC(=O)N2CC1=O.Cl
InChIInChI=1S/C13H22FN3O2.ClH/c1-3-10(2)6-16-7-11-15(9-14)5-4-12(18)17(11)8-13(16)19;/h10-11H,3-9H2,1-2H3;1H
InChIKeyVVBGXVPZFLIERZ-UHFFFAOYSA-N
XLogP1.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
The IUPAC name of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride (CID 175934304) is 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride.
What is the SMILES notation for 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
The canonical SMILES for 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride is CCC(C)CN1CC2N(CF)CCC(=O)N2CC1=O.Cl.
What is the InChIKey of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
The InChIKey is VVBGXVPZFLIERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2.ClH/c1-3-10(2)6-16-7-11-15(9-14)5-4-12(18)17(11)8-13(16)19;/h10-11H,3-9H2,1-2H3;1H.
What are the key properties of 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride?
1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride has a molecular weight of 307.80 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-8-(2-methylbutyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione;hydrochloride is sourced from PubChem (CID 175934304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).