methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H30N3O3+ — CID 11943670

IUPACmethyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCCC[C@@H]2C)NC(=O)N[C@@H]1c1ccc(C)cc1C
InChIInChI=1S/C21H29N3O3/c1-13-8-9-16(14(2)11-13)19-18(20(25)27-4)17(22-21(26)23-19)12-24-10-6-5-7-15(24)3/h8-9,11,15,19H,5-7,10,12H2,1-4H3,(H2,22,23,26)/p+1/t15-,19+/m0/s1
InChIKeyGDARBXUVMYRJPW-HNAYVOBHSA-O
MW372.49 g/mol
LogP1.54
Rot. Bonds4

About methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 11943670) has the molecular formula C21H30N3O3+ and a molecular weight of 372.49 g/mol. Its IUPAC name is methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID11943670
Molecular FormulaC21H30N3O3+
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Namemethyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCCC[C@@H]2C)NC(=O)N[C@@H]1c1ccc(C)cc1C
InChIInChI=1S/C21H29N3O3/c1-13-8-9-16(14(2)11-13)19-18(20(25)27-4)17(22-21(26)23-19)12-24-10-6-5-7-15(24)3/h8-9,11,15,19H,5-7,10,12H2,1-4H3,(H2,22,23,26)/p+1/t15-,19+/m0/s1
InChIKeyGDARBXUVMYRJPW-HNAYVOBHSA-O
XLogP1.54
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(3,4-dimethoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457158
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7126399
methyl (4R)-4-(2,5-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943667
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6987629
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl (4S)-6-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830300
2-methoxyethyl (4S)-4-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7733634
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
methyl (4S)-6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701054
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
methyl (4S)-4-(2,5-dimethylphenyl)-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830501

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 11943670) is methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C[NH+]2CCCC[C@@H]2C)NC(=O)N[C@@H]1c1ccc(C)cc1C.
What is the InChIKey of methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GDARBXUVMYRJPW-HNAYVOBHSA-O. The full InChI is InChI=1S/C21H29N3O3/c1-13-8-9-16(14(2)11-13)19-18(20(25)27-4)17(22-21(26)23-19)12-24-10-6-5-7-15(24)3/h8-9,11,15,19H,5-7,10,12H2,1-4H3,(H2,22,23,26)/p+1/t15-,19+/m0/s1.
What are the key properties of methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,4-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11943670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).