4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid

C8H13N5O2 — CID 597486

IUPAC4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid
SMILESCCNc1nc(NCC)nc(C(=O)O)n1
InChIInChI=1S/C8H13N5O2/c1-3-9-7-11-5(6(14)15)12-8(13-7)10-4-2/h3-4H2,1-2H3,(H,14,15)(H2,9,10,11,12,13)
InChIKeyZTNYQCIJFDDUHS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.43
Rot. Bonds5

About 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid

4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid (PubChem CID 597486) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid
PubChem CID597486
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid
SMILESCCNc1nc(NCC)nc(C(=O)O)n1
InChIInChI=1S/C8H13N5O2/c1-3-9-7-11-5(6(14)15)12-8(13-7)10-4-2/h3-4H2,1-2H3,(H,14,15)(H2,9,10,11,12,13)
InChIKeyZTNYQCIJFDDUHS-UHFFFAOYSA-N
XLogP0.43
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid (CID 597486) is 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid is CCNc1nc(NCC)nc(C(=O)O)n1.
What is the InChIKey of 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid?
The InChIKey is ZTNYQCIJFDDUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-3-9-7-11-5(6(14)15)12-8(13-7)10-4-2/h3-4H2,1-2H3,(H,14,15)(H2,9,10,11,12,13).
What are the key properties of 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid?
4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(ethylamino)-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 597486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).