(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C23H31N3O4 — CID 130430293

IUPAC(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCC(COC)(Cc1nc(=O)c(O)c2n1C[C@H](C)N(C)C2=O)c1cc(C)cc(C)c1
InChIInChI=1S/C23H31N3O4/c1-7-23(13-30-6,17-9-14(2)8-15(3)10-17)11-18-24-21(28)20(27)19-22(29)25(5)16(4)12-26(18)19/h8-10,16,27H,7,11-13H2,1-6H3/t16-,23?/m0/s1
InChIKeyQHIMBMWDVUCZQL-GZWBLTSWSA-N
MW413.52 g/mol
LogP2.58
Rot. Bonds6

About (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130430293) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID130430293
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCC(COC)(Cc1nc(=O)c(O)c2n1C[C@H](C)N(C)C2=O)c1cc(C)cc(C)c1
InChIInChI=1S/C23H31N3O4/c1-7-23(13-30-6,17-9-14(2)8-15(3)10-17)11-18-24-21(28)20(27)19-22(29)25(5)16(4)12-26(18)19/h8-10,16,27H,7,11-13H2,1-6H3/t16-,23?/m0/s1
InChIKeyQHIMBMWDVUCZQL-GZWBLTSWSA-N
XLogP2.58
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451897
(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430220
[[1-(3,5-dimethylphenyl)cyclopentyl]-[(3S)-9-hydroxy-2,3-dimethyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidin-6-yl]methyl] acetate
CID 130430341
6-[[1-(3-ethyl-5-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452158
6-[(1-cyclohepta-1,3,6-trien-1-ylcyclopentyl)methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452448
(3R)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrazino[1,2-c]pyrimidine-3-carboxylic acid
CID 130452465
(3S)-6-[[1-(3-ethyl-2-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369820
(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430287
13-[[1-(3-bromo-5-methylphenyl)cyclopentyl]methyl]-10-hydroxy-1,7,12-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130452401
(3S,7R)-11-hydroxy-7-methyl-14-[(1-phenylcyclopentyl)methyl]-4-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451981
6-[[1-(4-fluoro-3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3,3-trimethyl-4H-pyrazino[1,2-c]pyrimidine-1,8-dione
CID 129285177
1-methoxy-2-methyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79754393

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 130430293) is (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCC(COC)(Cc1nc(=O)c(O)c2n1C[C@H](C)N(C)C2=O)c1cc(C)cc(C)c1.
What is the InChIKey of (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is QHIMBMWDVUCZQL-GZWBLTSWSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-7-23(13-30-6,17-9-14(2)8-15(3)10-17)11-18-24-21(28)20(27)19-22(29)25(5)16(4)12-26(18)19/h8-10,16,27H,7,11-13H2,1-6H3/t16-,23?/m0/s1.
What are the key properties of (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
(3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 413.52 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[2-(3,5-dimethylphenyl)-2-(methoxymethyl)butyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).