[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C22H28N5O3+ — CID 7353317

IUPAC[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4cc(C)nc(C)n4)CC3)C2=O)cc1
InChIInChI=1S/C22H27N5O3/c1-14-12-20(24-15(2)23-14)26-10-8-16(9-11-26)25-19-13-21(28)27(22(19)29)17-4-6-18(30-3)7-5-17/h4-7,12,16,19,25H,8-11,13H2,1-3H3/p+1/t19-/m1/s1
InChIKeyNHCUJEZIPLIHQR-LJQANCHMSA-O
MW410.50 g/mol
LogP0.97
Rot. Bonds5

About [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7353317) has the molecular formula C22H28N5O3+ and a molecular weight of 410.50 g/mol. Its IUPAC name is [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7353317
Molecular FormulaC22H28N5O3+
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4cc(C)nc(C)n4)CC3)C2=O)cc1
InChIInChI=1S/C22H27N5O3/c1-14-12-20(24-15(2)23-14)26-10-8-16(9-11-26)25-19-13-21(28)27(22(19)29)17-4-6-18(30-3)7-5-17/h4-7,12,16,19,25H,8-11,13H2,1-3H3/p+1/t19-/m1/s1
InChIKeyNHCUJEZIPLIHQR-LJQANCHMSA-O
XLogP0.97
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4744551
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(1S,2R)-2-methylcyclohexyl]azanium
CID 7471061
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 5303878
4-[4-(4-fluorophenoxy)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 133345860
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7353566
(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279556
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3S)-1-(4-methoxyphenyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 102380691
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610
cyclohexyl-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]azanium
CID 7329489
4-[4-(methoxymethyl)piperidin-1-yl]-2,6-dimethylpyrimidine
CID 66801525

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7353317) is [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is COc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4cc(C)nc(C)n4)CC3)C2=O)cc1.
What is the InChIKey of [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is NHCUJEZIPLIHQR-LJQANCHMSA-O. The full InChI is InChI=1S/C22H27N5O3/c1-14-12-20(24-15(2)23-14)26-10-8-16(9-11-26)25-19-13-21(28)27(22(19)29)17-4-6-18(30-3)7-5-17/h4-7,12,16,19,25H,8-11,13H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 410.50 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7353317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).