8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide

C20H24FN5O4 — CID 54686314

IUPAC8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide
SMILESCCNC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIInChI=1S/C20H24FN5O4/c1-4-22-19(30)26-10-9-25-17(29)15(27)14(24-18(25)20(26,2)3)16(28)23-11-12-5-7-13(21)8-6-12/h5-8,27H,4,9-11H2,1-3H3,(H,22,30)(H,23,28)
InChIKeyUQGLWKQYJVYZSD-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.30
Rot. Bonds4

About 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide

8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide (PubChem CID 54686314) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide.

Molecular Properties

Compound Name8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide
PubChem CID54686314
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide
SMILESCCNC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIInChI=1S/C20H24FN5O4/c1-4-22-19(30)26-10-9-25-17(29)15(27)14(24-18(25)20(26,2)3)16(28)23-11-12-5-7-13(21)8-6-12/h5-8,27H,4,9-11H2,1-3H3,(H,22,30)(H,23,28)
InChIKeyUQGLWKQYJVYZSD-UHFFFAOYSA-N
XLogP1.30
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-707035
CID 54682040
N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580

Frequently Asked Questions

What is the IUPAC name of 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide?
The IUPAC name of 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide (CID 54686314) is 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide.
What is the SMILES notation for 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide?
The canonical SMILES for 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide is CCNC(=O)N1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C.
What is the InChIKey of 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide?
The InChIKey is UQGLWKQYJVYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-4-22-19(30)26-10-9-25-17(29)15(27)14(24-18(25)20(26,2)3)16(28)23-11-12-5-7-13(21)8-6-12/h5-8,27H,4,9-11H2,1-3H3,(H,22,30)(H,23,28).
What are the key properties of 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide?
8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide has a molecular weight of 417.44 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-ethyl-2-N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide is sourced from PubChem (CID 54686314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).