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

C21H27FN4O5 — CID 54692278

IUPAC2-[(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
SMILESCON(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C21H27FN4O5/c1-13(2)25-20(29)18(27)17-19(28)24(11-14-5-7-15(22)8-6-14)12-16(26(17)21(25)30)9-10-23(3)31-4/h5-8,13,16,27H,9-12H2,1-4H3
InChIKeyPKFROWMXTOGPQE-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.52
Rot. Bonds7

About 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

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 (PubChem CID 54692278) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54692278
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name2-[(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
SMILESCON(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
InChIInChI=1S/C21H27FN4O5/c1-13(2)25-20(29)18(27)17-19(28)24(11-14-5-7-15(22)8-6-14)12-16(26(17)21(25)30)9-10-23(3)31-4/h5-8,13,16,27H,9-12H2,1-4H3
InChIKeyPKFROWMXTOGPQE-UHFFFAOYSA-N
XLogP1.52
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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]-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
2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
CID 86613556
3-[(4-fluorophenyl)methyl]-5-hydroxy-1-(1-phenylbutyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 77298155
2-[(4-fluorophenyl)methyl]-9-hydroxy-6-(2-methylpropoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54685052
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54685065
methyl 5-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 54706428
7-(3,4-dihydro-2H-thiochromen-4-yl)-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 54680889
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
N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylacetamide
CID 54706839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21.
What is the InChIKey of 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?
The InChIKey is PKFROWMXTOGPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-13(2)25-20(29)18(27)17-19(28)24(11-14-5-7-15(22)8-6-14)12-16(26(17)21(25)30)9-10-23(3)31-4/h5-8,13,16,27H,9-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 434.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54692278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).