propanoic acid;1,3,5-triazine-2,4,6-triamine

C21H42N6O12 — CID 67793102

IUPACpropanoic acid;1,3,5-triazine-2,4,6-triamine
SMILESCCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.6C3H6O2/c4-1-7-2(5)9-3(6)8-1;6*1-2-3(4)5/h(H6,4,5,6,7,8,9);6*2H2,1H3,(H,4,5)
InChIKeyMEDDTFWQBUNCSE-UHFFFAOYSA-N
MW570.60 g/mol
LogP1.50
Rot. Bonds6

About propanoic acid;1,3,5-triazine-2,4,6-triamine

propanoic acid;1,3,5-triazine-2,4,6-triamine (PubChem CID 67793102) has the molecular formula C21H42N6O12 and a molecular weight of 570.60 g/mol. Its IUPAC name is propanoic acid;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namepropanoic acid;1,3,5-triazine-2,4,6-triamine
PubChem CID67793102
Molecular FormulaC21H42N6O12
Molecular Weight570.60 g/mol
Exact Mass570.29
IUPAC Namepropanoic acid;1,3,5-triazine-2,4,6-triamine
SMILESCCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C3H6N6.6C3H6O2/c4-1-7-2(5)9-3(6)8-1;6*1-2-3(4)5/h(H6,4,5,6,7,8,9);6*2H2,1H3,(H,4,5)
InChIKeyMEDDTFWQBUNCSE-UHFFFAOYSA-N
XLogP1.50
TPSA340.53 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 51.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 19838954
Hexakis(hexanoic acid);1,3,5-triazine-2,4,6-triamine
CID 19838957
Tris(hexanoic acid);1,3,5-triazine-2,4,6-triamine
CID 66679308
2-Methylbutanoic acid;1,3,5-triazine-2,4,6-triamine
CID 67865074
Pentanoic acid;1,3,5-triazine-2,4,6-triamine
CID 67865076
2-Methylpropanoic acid;1,3,5-triazine-2,4,6-triamine
CID 69776056
Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 71348070
Acetic acid;1,3,5-triazine-2,4,6-triamine
CID 85726043
Butanoic acid;1,3,5-triazine-2,4,6-triamine
CID 85829353
CID 157547635
CID 157547635
[[4,6-Bis[bis(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol;propanoic acid
CID 157885303
Propanoic acid;1,3,5-triazine-2,4,6-triamine
CID 160265804

Frequently Asked Questions

What is the IUPAC name of propanoic acid;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of propanoic acid;1,3,5-triazine-2,4,6-triamine (CID 67793102) is propanoic acid;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for propanoic acid;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for propanoic acid;1,3,5-triazine-2,4,6-triamine is CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.CCC(=O)O.Nc1nc(N)nc(N)n1.
What is the InChIKey of propanoic acid;1,3,5-triazine-2,4,6-triamine?
The InChIKey is MEDDTFWQBUNCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.6C3H6O2/c4-1-7-2(5)9-3(6)8-1;6*1-2-3(4)5/h(H6,4,5,6,7,8,9);6*2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;1,3,5-triazine-2,4,6-triamine?
propanoic acid;1,3,5-triazine-2,4,6-triamine has a molecular weight of 570.60 g/mol, XLogP of 1.50, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 67793102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).