6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione

C21H24N4O5S — CID 56574804

IUPAC6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione
SMILESC#CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O5S/c1-3-10-24(16-9-11-31(29,30)14-16)13-17(26)18-19(22)25(21(28)23(2)20(18)27)12-15-7-5-4-6-8-15/h1,4-8,16H,9-14,22H2,2H3
InChIKeyZNHCQCROQUTFAG-UHFFFAOYSA-N
MW444.51 g/mol
LogP-0.52
Rot. Bonds7

About 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione (PubChem CID 56574804) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione
PubChem CID56574804
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione
SMILESC#CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O5S/c1-3-10-24(16-9-11-31(29,30)14-16)13-17(26)18-19(22)25(21(28)23(2)20(18)27)12-15-7-5-4-6-8-15/h1,4-8,16H,9-14,22H2,2H3
InChIKeyZNHCQCROQUTFAG-UHFFFAOYSA-N
XLogP-0.52
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
6-amino-1-benzyl-5-[2-[(4-chlorophenyl)methyl-cyclopropylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55838710
6-amino-1-benzyl-3-methyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685169
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
6-amino-1-benzyl-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 4793867
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(1,2-diphenylethyl)acetamide
CID 56541083
6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55841447
6-amino-1-benzyl-5-[2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methylpyrimidine-2,4-dione
CID 16586152
6-amino-1-benzyl-5-[2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetyl]-3-ethylpyrimidine-2,4-dione
CID 55838723
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2477702
ethyl 3-[[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-ethylamino]benzoate
CID 55916402

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione (CID 56574804) is 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione is C#CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is ZNHCQCROQUTFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-3-10-24(16-9-11-31(29,30)14-16)13-17(26)18-19(22)25(21(28)23(2)20(18)27)12-15-7-5-4-6-8-15/h1,4-8,16H,9-14,22H2,2H3.
What are the key properties of 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 444.51 g/mol, XLogP of -0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 56574804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).