(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C25H33N3O4 — CID 130451897

IUPAC(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCOCc1cc(C)cc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C25H33N3O4/c1-5-32-15-18-10-16(2)11-19(12-18)25(8-6-7-9-25)13-20-26-23(30)22(29)21-24(31)27(4)17(3)14-28(20)21/h10-12,17,29H,5-9,13-15H2,1-4H3/t17-/m0/s1
InChIKeyARYQLYLPNVBICJ-KRWDZBQOSA-N
MW439.56 g/mol
LogP3.32
Rot. Bonds6

About (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130451897) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID130451897
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCCOCc1cc(C)cc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C25H33N3O4/c1-5-32-15-18-10-16(2)11-19(12-18)25(8-6-7-9-25)13-20-26-23(30)22(29)21-24(31)27(4)17(3)14-28(20)21/h10-12,17,29H,5-9,13-15H2,1-4H3/t17-/m0/s1
InChIKeyARYQLYLPNVBICJ-KRWDZBQOSA-N
XLogP3.32
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452112
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
(3S)-9-hydroxy-3-methyl-6-[[1-(3-methylphenyl)cyclopentyl]methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451803
(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]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430220
(3S)-6-[[1-[3-(2,3-dihydro-1,2-oxazol-4-yl)phenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452423
6-ethyl-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369723
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
[[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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (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) is (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.
What is the SMILES notation for (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is CCOCc1cc(C)cc(C2(Cc3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1.
What is the InChIKey of (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is ARYQLYLPNVBICJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-32-15-18-10-16(2)11-19(12-18)25(8-6-7-9-25)13-20-26-23(30)22(29)21-24(31)27(4)17(3)14-28(20)21/h10-12,17,29H,5-9,13-15H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
(3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 439.56 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[1-[3-(ethoxymethyl)-5-methylphenyl]cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130451897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).