2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid

C22H27FN4O5 — CID 68963787

IUPAC2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid
SMILESCNCCC1CN(Cc2ccc(F)cc2)C(=O)c2c(CC(=O)O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C22H27FN4O5/c1-13(2)26-20(30)17(10-18(28)29)19-21(31)25(11-14-4-6-15(23)7-5-14)12-16(8-9-24-3)27(19)22(26)32/h4-7,13,16,24H,8-12H2,1-3H3,(H,28,29)
InChIKeyPQHFPWZRSQFQCE-UHFFFAOYSA-N
MW446.48 g/mol
LogP1.16
Rot. Bonds8

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

2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid (PubChem CID 68963787) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid
PubChem CID68963787
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid
SMILESCNCCC1CN(Cc2ccc(F)cc2)C(=O)c2c(CC(=O)O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C22H27FN4O5/c1-13(2)26-20(30)17(10-18(28)29)19-21(31)25(11-14-4-6-15(23)7-5-14)12-16(8-9-24-3)27(19)22(26)32/h4-7,13,16,24H,8-12H2,1-3H3,(H,28,29)
InChIKeyPQHFPWZRSQFQCE-UHFFFAOYSA-N
XLogP1.16
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692324
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-[2-[methoxy(methyl)amino]ethyl]-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692278
1-[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]-1-methylsulfanyl-3-propan-2-ylurea
CID 87453209
2-[(4-fluorophenyl)methyl]-9-hydroxy-4-(phenylmethoxymethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54692320
2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
CID 86613556
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176904
3-[[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066411
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
N-ethyl-6-[(4-fluorophenyl)methyl]-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
CID 134568014

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid (CID 68963787) is 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid is CNCCC1CN(Cc2ccc(F)cc2)C(=O)c2c(CC(=O)O)c(=O)n(C(C)C)c(=O)n21.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid?
The InChIKey is PQHFPWZRSQFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-13(2)26-20(30)17(10-18(28)29)19-21(31)25(11-14-4-6-15(23)7-5-14)12-16(8-9-24-3)27(19)22(26)32/h4-7,13,16,24H,8-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid?
2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid has a molecular weight of 446.48 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-4-[2-(methylamino)ethyl]-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-9-yl]acetic acid is sourced from PubChem (CID 68963787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).