3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide

C18H24ClN5O2S — CID 20800409

IUPAC3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Sc2nc(Cl)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C18H24ClN5O2S/c1-11-7-8-12(14(25)23-26-6)9-13(11)27-17-21-15(19)20-16(22-17)24(5)10-18(2,3)4/h7-9H,10H2,1-6H3,(H,23,25)
InChIKeyYCMODZFYTLGZPE-UHFFFAOYSA-N
MW409.94 g/mol
LogP3.76
Rot. Bonds6

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

3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide (PubChem CID 20800409) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide
PubChem CID20800409
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Sc2nc(Cl)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C18H24ClN5O2S/c1-11-7-8-12(14(25)23-26-6)9-13(11)27-17-21-15(19)20-16(22-17)24(5)10-18(2,3)4/h7-9H,10H2,1-6H3,(H,23,25)
InChIKeyYCMODZFYTLGZPE-UHFFFAOYSA-N
XLogP3.76
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800491
methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
CID 11383347
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800435
3-[[4-(1,4-diazepan-1-yl)-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 11786421
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 154453478
2,4-dichloro-6-(2,5-dimethylphenyl)sulfanyl-1,3,5-triazine
CID 62869932
3-(chloroamino)-N-methoxy-4-methylbenzamide
CID 89354643
3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 71171304
4-chloro-N-(2,2-dimethylpropyl)-6-ethoxy-N-methyl-1,3,5-triazin-2-amine
CID 62858392
3-chloro-4-iodo-N-methoxybenzamide
CID 103734914
4-ethyl-N-methoxy-3-methylbenzamide
CID 145366952
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide (CID 20800409) is 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Sc2nc(Cl)nc(N(C)CC(C)(C)C)n2)c1.
What is the InChIKey of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide?
The InChIKey is YCMODZFYTLGZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-11-7-8-12(14(25)23-26-6)9-13(11)27-17-21-15(19)20-16(22-17)24(5)10-18(2,3)4/h7-9H,10H2,1-6H3,(H,23,25).
What are the key properties of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide?
3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide has a molecular weight of 409.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 20800409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).