[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate

C19H27N5O4 — CID 51485366

IUPAC[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)ccc1OCCC(C)C
InChIInChI=1S/C19H27N5O4/c1-12(2)8-9-27-14-7-6-13(10-15(14)26-5)17(25)28-11-16-21-18(20)23-19(22-16)24(3)4/h6-7,10,12H,8-9,11H2,1-5H3,(H2,20,21,22,23)
InChIKeyDPXPWJYIHKSTCJ-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.31
Rot. Bonds9

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 51485366) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID51485366
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)ccc1OCCC(C)C
InChIInChI=1S/C19H27N5O4/c1-12(2)8-9-27-14-7-6-13(10-15(14)26-5)17(25)28-11-16-21-18(20)23-19(22-16)24(3)4/h6-7,10,12H,8-9,11H2,1-5H3,(H2,20,21,22,23)
InChIKeyDPXPWJYIHKSTCJ-UHFFFAOYSA-N
XLogP2.31
TPSA112.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methoxy]-3-methoxybenzaldehyde
CID 30834017
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 24576951
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501470
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619399
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16564672
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501579
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 120505097
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 46658344
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate (CID 51485366) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCc2nc(N)nc(N(C)C)n2)ccc1OCCC(C)C.
What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is DPXPWJYIHKSTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-12(2)8-9-27-14-7-6-13(10-15(14)26-5)17(25)28-11-16-21-18(20)23-19(22-16)24(3)4/h6-7,10,12H,8-9,11H2,1-5H3,(H2,20,21,22,23).
What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate?
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 389.46 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 51485366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).