methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate

C16H21N5O3 — CID 647596

IUPACmethyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(NC(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C16H21N5O3/c1-10(2)17-14-18-15(21(3)4)20-16(19-14)24-12-8-6-11(7-9-12)13(22)23-5/h6-10H,1-5H3,(H,17,18,19,20)
InChIKeyPRRWMENYGHHXAG-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate

methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 647596) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID647596
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(NC(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C16H21N5O3/c1-10(2)17-14-18-15(21(3)4)20-16(19-14)24-12-8-6-11(7-9-12)13(22)23-5/h6-10H,1-5H3,(H,17,18,19,20)
InChIKeyPRRWMENYGHHXAG-UHFFFAOYSA-N
XLogP2.34
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 647596) is methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)c1ccc(Oc2nc(NC(C)C)nc(N(C)C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is PRRWMENYGHHXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(2)17-14-18-15(21(3)4)20-16(19-14)24-12-8-6-11(7-9-12)13(22)23-5/h6-10H,1-5H3,(H,17,18,19,20).
What are the key properties of methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 331.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 647596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).