ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate

C14H19N5O2 — CID 3239884

IUPACethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIInChI=1S/C14H19N5O2/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyKOIZYLPTQAKUHQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.05
Rot. Bonds3

About ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate

ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate (PubChem CID 3239884) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
PubChem CID3239884
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Nameethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIInChI=1S/C14H19N5O2/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4H2,1-3H3,(H4,15,16,17,18)
InChIKeyKOIZYLPTQAKUHQ-UHFFFAOYSA-N
XLogP1.05
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate?
The IUPAC name of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate (CID 3239884) is ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate?
The canonical SMILES for ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate is CCOC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1.
What is the InChIKey of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate?
The InChIKey is KOIZYLPTQAKUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-4-21-11(20)9-6-5-7-10(8-9)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4H2,1-3H3,(H4,15,16,17,18).
What are the key properties of ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate?
ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate has a molecular weight of 289.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoate is sourced from PubChem (CID 3239884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).