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

C23H28ClN3O3 — CID 130430220

IUPAC(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCc1cc(C)cc(C2(C(Cl)c3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C23H28ClN3O3/c1-13-9-14(2)11-16(10-13)23(7-5-6-8-23)19(24)20-25-21(29)18(28)17-22(30)26(4)15(3)12-27(17)20/h9-11,15,19,28H,5-8,12H2,1-4H3/t15-,19?/m0/s1
InChIKeyVSWFFZWNLRQTMO-FUKCDUGKSA-N
MW429.95 g/mol
LogP3.83
Rot. Bonds3

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

(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130430220) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID130430220
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESCc1cc(C)cc(C2(C(Cl)c3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1
InChIInChI=1S/C23H28ClN3O3/c1-13-9-14(2)11-16(10-13)23(7-5-6-8-23)19(24)20-25-21(29)18(28)17-22(30)26(4)15(3)12-27(17)20/h9-11,15,19,28H,5-8,12H2,1-4H3/t15-,19?/m0/s1
InChIKeyVSWFFZWNLRQTMO-FUKCDUGKSA-N
XLogP3.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[[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-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-2,3-dimethyl-9-phenylmethoxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430287
(3S)-6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-1,9-dihydroxy-2,3-dimethyl-3,4-dihydro-1H-pyrazino[1,2-c]pyrimidin-8-one
CID 130452463
(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
(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
6-[[1-(3,5-dimethylphenyl)cyclopentyl]-hydroxymethyl]-2-[(4-fluorophenyl)methyl]-9-hydroxy-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130451453
6-ethyl-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 145369723
(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-(3-ethyl-5-fluorophenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452158
(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
9-hydroxy-2-methyl-6-[1-[1-(3-methylphenyl)cyclopentyl]ethyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130430148
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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (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) is (3S)-6-[chloro-[1-(3,5-dimethylphenyl)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-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is Cc1cc(C)cc(C2(C(Cl)c3nc(=O)c(O)c4n3C[C@H](C)N(C)C4=O)CCCC2)c1.
What is the InChIKey of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is VSWFFZWNLRQTMO-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-13-9-14(2)11-16(10-13)23(7-5-6-8-23)19(24)20-25-21(29)18(28)17-22(30)26(4)15(3)12-27(17)20/h9-11,15,19,28H,5-8,12H2,1-4H3/t15-,19?/m0/s1.
What are the key properties of (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
(3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 429.95 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[chloro-[1-(3,5-dimethylphenyl)cyclopentyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130430220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).