methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H26N3O3S+ — CID 7126399

IUPACmethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C19H25N3O3S/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24)/p+1/t17-/m0/s1
InChIKeyHFTJLBFOGHACBY-KRWDZBQOSA-O
MW376.50 g/mol
LogP0.72
Rot. Bonds4

About methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7126399) has the molecular formula C19H26N3O3S+ and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7126399
Molecular FormulaC19H26N3O3S+
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Namemethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C19H25N3O3S/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24)/p+1/t17-/m0/s1
InChIKeyHFTJLBFOGHACBY-KRWDZBQOSA-O
XLogP0.72
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457074
methyl (4R)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457071
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)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
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 (4S)-6-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830300
[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
CID 9430110
methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792
methyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40785169

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7126399) is methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HFTJLBFOGHACBY-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H25N3O3S/c1-12-4-5-13(2)14(10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-6-8-26-9-7-22/h4-5,10,17H,6-9,11H2,1-3H3,(H2,20,21,24)/p+1/t17-/m0/s1.
What are the key properties of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7126399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).