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

C8H16N6O2 — CID 67865074

IUPAC2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine
SMILESCCC(C)C(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C5H10O2.C3H6N6/c1-3-4(2)5(6)7;4-1-7-2(5)9-3(6)8-1/h4H,3H2,1-2H3,(H,6,7);(H6,4,5,6,7,8,9)
InChIKeyFXZCUGAWFATJBU-UHFFFAOYSA-N
MW228.26 g/mol
LogP-0.26
Rot. Bonds2

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

2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine (PubChem CID 67865074) has the molecular formula C8H16N6O2 and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine
PubChem CID67865074
Molecular FormulaC8H16N6O2
Molecular Weight228.26 g/mol
Exact Mass228.13
IUPAC Name2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine
SMILESCCC(C)C(=O)O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C5H10O2.C3H6N6/c1-3-4(2)5(6)7;4-1-7-2(5)9-3(6)8-1/h4H,3H2,1-2H3,(H,6,7);(H6,4,5,6,7,8,9)
InChIKeyFXZCUGAWFATJBU-UHFFFAOYSA-N
XLogP-0.26
TPSA154.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Propanoic acid;1,3,5-triazine-2,4,6-triamine
CID 67793102
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
Butanoic acid;1,3,5-triazine-2,4,6-triamine
CID 85829353
Hexanoic acid;1,3,5-triazine-2,4,6-triamine
CID 157561731
Propanoic acid;1,3,5-triazine-2,4,6-triamine
CID 160265804
(4,6-Diamino-1,3,5-triazin-2-yl) 2-methylbutanoate
CID 164728717
2-methylpropanoic acid;2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 174854158

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine (CID 67865074) is 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine is CCC(C)C(=O)O.Nc1nc(N)nc(N)n1.
What is the InChIKey of 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine?
The InChIKey is FXZCUGAWFATJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H6N6/c1-3-4(2)5(6)7;4-1-7-2(5)9-3(6)8-1/h4H,3H2,1-2H3,(H,6,7);(H6,4,5,6,7,8,9).
What are the key properties of 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine?
2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine has a molecular weight of 228.26 g/mol, XLogP of -0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoic acid;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 67865074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).