3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide

C23H35N7O4S — CID 10118111

IUPAC3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide
SMILESCCONC(=O)c1ccc(C)c(Nc2nc(NC3CCS(=O)(=O)C3)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C23H35N7O4S/c1-7-34-29-19(31)16-9-8-15(2)18(12-16)25-21-26-20(24-17-10-11-35(32,33)13-17)27-22(28-21)30(6)14-23(3,4)5/h8-9,12,17H,7,10-11,13-14H2,1-6H3,(H,29,31)(H2,24,25,26,27,28)
InChIKeyOQXKLHPEHGRRHG-UHFFFAOYSA-N
MW505.65 g/mol
LogP2.69
Rot. Bonds9

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide (PubChem CID 10118111) has the molecular formula C23H35N7O4S and a molecular weight of 505.65 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide
PubChem CID10118111
Molecular FormulaC23H35N7O4S
Molecular Weight505.65 g/mol
Exact Mass505.25
IUPAC Name3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide
SMILESCCONC(=O)c1ccc(C)c(Nc2nc(NC3CCS(=O)(=O)C3)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C23H35N7O4S/c1-7-34-29-19(31)16-9-8-15(2)18(12-16)25-21-26-20(24-17-10-11-35(32,33)13-17)27-22(28-21)30(6)14-23(3,4)5/h8-9,12,17H,7,10-11,13-14H2,1-6H3,(H,29,31)(H2,24,25,26,27,28)
InChIKeyOQXKLHPEHGRRHG-UHFFFAOYSA-N
XLogP2.69
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
CID 162183007
CID 88896400
CID 88896400
methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
CID 11383347
3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800491
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800435
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide
CID 43734956
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80786050
4-N-(2,5-dimethylphenyl)-2-N-[(3R)-1,1-dioxothiolan-3-yl]pteridine-2,4-diamine
CID 52904705
tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 58928533
3-[[5-cyano-2-(cyclopentylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-2-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-ethynyl-6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]-N,4-dimethylbenzamide
CID 91074961
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide?
The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide (CID 10118111) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide?
The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide is CCONC(=O)c1ccc(C)c(Nc2nc(NC3CCS(=O)(=O)C3)nc(N(C)CC(C)(C)C)n2)c1.
What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide?
The InChIKey is OQXKLHPEHGRRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O4S/c1-7-34-29-19(31)16-9-8-15(2)18(12-16)25-21-26-20(24-17-10-11-35(32,33)13-17)27-22(28-21)30(6)14-23(3,4)5/h8-9,12,17H,7,10-11,13-14H2,1-6H3,(H,29,31)(H2,24,25,26,27,28).
What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide?
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide has a molecular weight of 505.65 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[(1,1-dioxothiolan-3-yl)amino]-1,3,5-triazin-2-yl]amino]-N-ethoxy-4-methylbenzamide is sourced from PubChem (CID 10118111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).