N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide

C22H27FN4O5 — CID 54692316

IUPACN-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C22H27FN4O5/c1-13(2)26-21(31)19(29)18-20(30)25(11-15-5-7-16(23)8-6-15)12-17(27(18)22(26)32)9-10-24(4)14(3)28/h5-8,13,17,29H,9-12H2,1-4H3
InChIKeyISIIUQIGRJZPSV-UHFFFAOYSA-N
MW446.48 g/mol
LogP1.50
Rot. Bonds6

About N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide

N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide (PubChem CID 54692316) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide
PubChem CID54692316
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC NameN-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C22H27FN4O5/c1-13(2)26-21(31)19(29)18-20(30)25(11-15-5-7-16(23)8-6-15)12-17(27(18)22(26)32)9-10-24(4)14(3)28/h5-8,13,17,29H,9-12H2,1-4H3
InChIKeyISIIUQIGRJZPSV-UHFFFAOYSA-N
XLogP1.50
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677500
N8-ethyl-N2-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2,8-dicarboxamide
CID 54686314
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylpiperidin-1-yl)acetamide
CID 5028236
3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-phenylethyl)-9aH-pyrido[1,2-a]pyrimidin-2-one
CID 137636868
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-tetrahydrothiopyran-4-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54676801
2-[(3-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54677949
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-(4-hydroxycyclohexyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54678887
7-(1-Acetyl-3-piperidyl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54678891
Methyl 2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-7-yl]-4-methylsulfanyl-butanoate
CID 54678894
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-phenylcyclopropyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680884
2-[(2-Chloro-4-fluoro-phenyl)methyl]-9-hydroxy-7-isopropyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681839
2-[(4-Fluorophenyl)methyl]-9-hydroxy-7-[(1-morpholinocyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54681857

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide (CID 54692316) is N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21.
What is the InChIKey of N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide?
The InChIKey is ISIIUQIGRJZPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-13(2)26-21(31)19(29)18-20(30)25(11-15-5-7-16(23)8-6-15)12-17(27(18)22(26)32)9-10-24(4)14(3)28/h5-8,13,17,29H,9-12H2,1-4H3.
What are the key properties of N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide?
N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide has a molecular weight of 446.48 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 54692316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).