methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate

C18H24ClN5O2 — CID 11383347

IUPACmethyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2nc(Cl)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C18H24ClN5O2/c1-11-7-8-12(14(25)26-6)9-13(11)20-16-21-15(19)22-17(23-16)24(5)10-18(2,3)4/h7-9H,10H2,1-6H3,(H,20,21,22,23)
InChIKeyULTPBTLHKNDZCX-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.85
Rot. Bonds5

About methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate

methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate (PubChem CID 11383347) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
PubChem CID11383347
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Namemethyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(Nc2nc(Cl)nc(N(C)CC(C)(C)C)n2)c1
InChIInChI=1S/C18H24ClN5O2/c1-11-7-8-12(14(25)26-6)9-13(11)20-16-21-15(19)22-17(23-16)24(5)10-18(2,3)4/h7-9H,10H2,1-6H3,(H,20,21,22,23)
InChIKeyULTPBTLHKNDZCX-UHFFFAOYSA-N
XLogP3.85
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate with MolForge

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Related Compounds

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-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]sulfanyl]-N-methoxy-4-methylbenzamide
CID 20800409
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
CID 88896400
CID 88896400
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
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
3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
CID 59913157
3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 71171304
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 4-chloro-3-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate (CID 11383347) is methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(Nc2nc(Cl)nc(N(C)CC(C)(C)C)n2)c1.
What is the InChIKey of methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate?
The InChIKey is ULTPBTLHKNDZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-11-7-8-12(14(25)26-6)9-13(11)20-16-21-15(19)22-17(23-16)24(5)10-18(2,3)4/h7-9H,10H2,1-6H3,(H,20,21,22,23).
What are the key properties of methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate?
methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate has a molecular weight of 377.88 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate is sourced from PubChem (CID 11383347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).