4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C27H31FN4O4 — CID 54685081

IUPAC4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)n1c(=O)c(O)c2n(c1=O)C(CCN(C)Cc1ccccc1)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C27H31FN4O4/c1-18(2)31-26(35)24(33)23-25(34)30(16-20-9-11-21(28)12-10-20)17-22(32(23)27(31)36)13-14-29(3)15-19-7-5-4-6-8-19/h4-12,18,22,33H,13-17H2,1-3H3
InChIKeyZFDIUPJNUCUUMW-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.15
Rot. Bonds8

About 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54685081) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54685081
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)n1c(=O)c(O)c2n(c1=O)C(CCN(C)Cc1ccccc1)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C27H31FN4O4/c1-18(2)31-26(35)24(33)23-25(34)30(16-20-9-11-21(28)12-10-20)17-22(32(23)27(31)36)13-14-29(3)15-19-7-5-4-6-8-19/h4-12,18,22,33H,13-17H2,1-3H3
InChIKeyZFDIUPJNUCUUMW-UHFFFAOYSA-N
XLogP3.15
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54685081) is 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CC(C)n1c(=O)c(O)c2n(c1=O)C(CCN(C)Cc1ccccc1)CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is ZFDIUPJNUCUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-18(2)31-26(35)24(33)23-25(34)30(16-20-9-11-21(28)12-10-20)17-22(32(23)27(31)36)13-14-29(3)15-19-7-5-4-6-8-19/h4-12,18,22,33H,13-17H2,1-3H3.
What are the key properties of 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 494.57 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54685081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).