[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C23H30N5O2+ — CID 7353566

IUPAC[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCc1ccc(N2C(=O)C[C@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1
InChIInChI=1S/C23H29N5O2/c1-15-4-6-19(7-5-15)28-21(29)13-20(22(28)30)24-14-18-8-10-27(11-9-18)23-25-16(2)12-17(3)26-23/h4-7,12,18,20,24H,8-11,13-14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyZMPQFRUYXHXLCJ-FQEVSTJZSA-O
MW408.53 g/mol
LogP1.51
Rot. Bonds5

About [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7353566) has the molecular formula C23H30N5O2+ and a molecular weight of 408.53 g/mol. Its IUPAC name is [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7353566
Molecular FormulaC23H30N5O2+
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC Name[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCc1ccc(N2C(=O)C[C@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1
InChIInChI=1S/C23H29N5O2/c1-15-4-6-19(7-5-15)28-21(29)13-20(22(28)30)24-14-18-8-10-27(11-9-18)23-25-16(2)12-17(3)26-23/h4-7,12,18,20,24H,8-11,13-14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyZMPQFRUYXHXLCJ-FQEVSTJZSA-O
XLogP1.51
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methylamino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 5304542
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 7308135
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(2S)-2-phenylpropyl]azanium
CID 6935449
[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357572
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357575
[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7353317
2-(3,4-dimethoxyphenyl)ethyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7117747
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284744
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610
1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-3-phenylimidazolidine-2,4-dione
CID 163356602

Frequently Asked Questions

What is the IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7353566) is [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is Cc1ccc(N2C(=O)C[C@H]([NH2+]CC3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1.
What is the InChIKey of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is ZMPQFRUYXHXLCJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H29N5O2/c1-15-4-6-19(7-5-15)28-21(29)13-20(22(28)30)24-14-18-8-10-27(11-9-18)23-25-16(2)12-17(3)26-23/h4-7,12,18,20,24H,8-11,13-14H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 408.53 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7353566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).