methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate

C20H24FN5O5 — CID 54686296

IUPACmethyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
SMILESCOC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1CN(C)C
InChIInChI=1S/C20H24FN5O5/c1-24(2)11-14-17-23-15(18(28)22-10-12-4-6-13(21)7-5-12)16(27)19(29)26(17)9-8-25(14)20(30)31-3/h4-7,14,27H,8-11H2,1-3H3,(H,22,28)
InChIKeySYKHHKPTAMXSRS-UHFFFAOYSA-N
MW433.44 g/mol
LogP0.70
Rot. Bonds5

About methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate

methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate (PubChem CID 54686296) has the molecular formula C20H24FN5O5 and a molecular weight of 433.44 g/mol. Its IUPAC name is methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
PubChem CID54686296
Molecular FormulaC20H24FN5O5
Molecular Weight433.44 g/mol
Exact Mass433.18
IUPAC Namemethyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate
SMILESCOC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1CN(C)C
InChIInChI=1S/C20H24FN5O5/c1-24(2)11-14-17-23-15(18(28)22-10-12-4-6-13(21)7-5-12)16(27)19(29)26(17)9-8-25(14)20(30)31-3/h4-7,14,27H,8-11H2,1-3H3,(H,22,28)
InChIKeySYKHHKPTAMXSRS-UHFFFAOYSA-N
XLogP0.70
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
The IUPAC name of methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate (CID 54686296) is methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate.
What is the SMILES notation for methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
The canonical SMILES for methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate is COC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1CN(C)C.
What is the InChIKey of methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
The InChIKey is SYKHHKPTAMXSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O5/c1-24(2)11-14-17-23-15(18(28)22-10-12-4-6-13(21)7-5-12)16(27)19(29)26(17)9-8-25(14)20(30)31-3/h4-7,14,27H,8-11H2,1-3H3,(H,22,28).
What are the key properties of methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate?
methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-8-carboxylate is sourced from PubChem (CID 54686296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).