[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate

C22H30N6O5 — CID 46658344

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C2CCCCC2)c(C(=O)OCc2nc(N)nc(N(C)C)n2)cc1OC
InChIInChI=1S/C22H30N6O5/c1-28(2)22-26-18(25-21(23)27-22)12-33-20(30)14-10-16(31-3)17(32-4)11-15(14)24-19(29)13-8-6-5-7-9-13/h10-11,13H,5-9,12H2,1-4H3,(H,24,29)(H2,23,25,26,27)
InChIKeyORIUEHGIHQEMEP-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.41
Rot. Bonds8

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate (PubChem CID 46658344) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
PubChem CID46658344
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C2CCCCC2)c(C(=O)OCc2nc(N)nc(N(C)C)n2)cc1OC
InChIInChI=1S/C22H30N6O5/c1-28(2)22-26-18(25-21(23)27-22)12-33-20(30)14-10-16(31-3)17(32-4)11-15(14)24-19(29)13-8-6-5-7-9-13/h10-11,13H,5-9,12H2,1-4H3,(H,24,29)(H2,23,25,26,27)
InChIKeyORIUEHGIHQEMEP-UHFFFAOYSA-N
XLogP2.41
TPSA141.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 42980762
[(1R)-1-cyanoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812116
[(3R)-2-oxooxolan-3-yl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812138
methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(cyclopentanecarbonylamino)-4,5-dimethoxybenzoate
CID 42982196
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
N-(5-amino-2-methoxyphenyl)cyclohexanecarboxamide
CID 16773964
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55401573
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281
4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methoxy]-3-methoxybenzaldehyde
CID 30834017

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate (CID 46658344) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)C2CCCCC2)c(C(=O)OCc2nc(N)nc(N(C)C)n2)cc1OC.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is ORIUEHGIHQEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-28(2)22-26-18(25-21(23)27-22)12-33-20(30)14-10-16(31-3)17(32-4)11-15(14)24-19(29)13-8-6-5-7-9-13/h10-11,13H,5-9,12H2,1-4H3,(H,24,29)(H2,23,25,26,27).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 458.52 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 46658344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).