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

C17H17ClFN3O4 — CID 54677949

IUPAC2-[(3-chloro-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)CCN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H17ClFN3O4/c1-9(2)22-16(25)14(23)13-15(24)20(5-6-21(13)17(22)26)8-10-3-4-12(19)11(18)7-10/h3-4,7,9,23H,5-6,8H2,1-2H3
InChIKeyAODABYAQTPFPIB-UHFFFAOYSA-N
MW381.79 g/mol
LogP1.75
Rot. Bonds3

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

2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54677949) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54677949
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC Name2-[(3-chloro-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)CCN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H17ClFN3O4/c1-9(2)22-16(25)14(23)13-15(24)20(5-6-21(13)17(22)26)8-10-3-4-12(19)11(18)7-10/h3-4,7,9,23H,5-6,8H2,1-2H3
InChIKeyAODABYAQTPFPIB-UHFFFAOYSA-N
XLogP1.75
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-Chloro-4-Fluorobenzyl)-4-Hydroxy-N,N-Dimethyl-2-(1-Methylethyl)-3,5-Dioxo-2,3,5,6,7,8-Hexahydro-2,6-Naphthyridine-1-Carboxamide
CID 54680316
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxyspiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,7-trione
CID 68071816
1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 68097074
(3S)-8-[(3-chloro-4-fluorophenyl)methyl]-2,3-dicyclopropyl-6-hydroxy-9,10-dihydro-3H-imidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 117743977
8-[(3-Chloro-4-fluorophenyl)methyl]-6-hydroxy-2-methylspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,1'-cyclobutane]-1,5,7-trione
CID 137657083
6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-N,N,2-trimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 54692271
8-[(3-Chloro-4-fluorophenyl)methyl]-3-cyclopentyl-6-hydroxy-2,3,9,10-tetrahydroimidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 137642425
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-3'-methylspiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,7-trione
CID 137661013
2-[(3-Chloro-4-fluorophenyl)methyl]-4-hydroxy-7,8,9,10-tetrahydropyrrolo[3,4-a]quinolizine-1,3,5-trione
CID 54732232
8-[(3-Chloro-4-fluorophenyl)methyl]-6-hydroxy-2-methylspiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,1'-cycloheptane]-1,5,7-trione
CID 137652082
8-[(3-Chloro-4-fluorophenyl)methyl]-3-cyclobutyl-6-hydroxy-2,3,9,10-tetrahydroimidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 137655518
US10202379, Reference Example 241
CID 70368658

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54677949) is 2-[(3-chloro-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 2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 2-[(3-chloro-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)CCN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is AODABYAQTPFPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-9(2)22-16(25)14(23)13-15(24)20(5-6-21(13)17(22)26)8-10-3-4-12(19)11(18)7-10/h3-4,7,9,23H,5-6,8H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxy-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
2-[(3-chloro-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 381.79 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-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 54677949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).