(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

C22H26BrN3O3 — CID 130452112

IUPAC(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESC[C@H]1Cn2c(CC3(c4cccc(Br)c4)CCCCC3)nc(=O)c(O)c2C(=O)N1C
InChIInChI=1S/C22H26BrN3O3/c1-14-13-26-17(24-20(28)19(27)18(26)21(29)25(14)2)12-22(9-4-3-5-10-22)15-7-6-8-16(23)11-15/h6-8,11,14,27H,3-5,9-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyQZVRNTAQNAVUHC-AWEZNQCLSA-N
MW460.37 g/mol
LogP3.63
Rot. Bonds3

About (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (PubChem CID 130452112) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione.

Molecular Properties

Compound Name(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
PubChem CID130452112
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
SMILESC[C@H]1Cn2c(CC3(c4cccc(Br)c4)CCCCC3)nc(=O)c(O)c2C(=O)N1C
InChIInChI=1S/C22H26BrN3O3/c1-14-13-26-17(24-20(28)19(27)18(26)21(29)25(14)2)12-22(9-4-3-5-10-22)15-7-6-8-16(23)11-15/h6-8,11,14,27H,3-5,9-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyQZVRNTAQNAVUHC-AWEZNQCLSA-N
XLogP3.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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)-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,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
(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-(3,4-diethylphenyl)cyclohexyl]methyl]-9-hydroxy-2-methyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452103
11-hydroxy-14-[(1-phenylcyclopentyl)methyl]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130451935
(3S)-6-[[1-(3-ethylphenyl)cyclopentyl]methyl]-2-methyl-9-nitroso-3-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 130452011
9-hydroxy-2-(oxetan-3-yl)-6-[(1-phenylcyclopentyl)methyl]-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 86725973
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The IUPAC name of (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione (CID 130452112) is (3S)-6-[[1-(3-bromophenyl)cyclohexyl]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-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The canonical SMILES for (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is C[C@H]1Cn2c(CC3(c4cccc(Br)c4)CCCCC3)nc(=O)c(O)c2C(=O)N1C.
What is the InChIKey of (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
The InChIKey is QZVRNTAQNAVUHC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-14-13-26-17(24-20(28)19(27)18(26)21(29)25(14)2)12-22(9-4-3-5-10-22)15-7-6-8-16(23)11-15/h6-8,11,14,27H,3-5,9-10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione?
(3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione has a molecular weight of 460.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[1-(3-bromophenyl)cyclohexyl]methyl]-9-hydroxy-2,3-dimethyl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione is sourced from PubChem (CID 130452112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).