2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C11H18N4O6 — CID 23436594

IUPAC2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCCCC(N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C6H14N2O2.C5H4N2O4/c7-4-2-1-3-5(8)6(9)10;8-3-1-2(4(9)10)6-5(11)7-3/h5H,1-4,7-8H2,(H,9,10);1H,(H,9,10)(H2,6,7,8,11)
InChIKeyFVGJURXBWORGKL-UHFFFAOYSA-N
MW302.29 g/mol
LogP-1.71
Rot. Bonds6

About 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 23436594) has the molecular formula C11H18N4O6 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID23436594
Molecular FormulaC11H18N4O6
Molecular Weight302.29 g/mol
Exact Mass302.12
IUPAC Name2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCCCC(N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C6H14N2O2.C5H4N2O4/c7-4-2-1-3-5(8)6(9)10;8-3-1-2(4(9)10)6-5(11)7-3/h5H,1-4,7-8H2,(H,9,10);1H,(H,9,10)(H2,6,7,8,11)
InChIKeyFVGJURXBWORGKL-UHFFFAOYSA-N
XLogP-1.71
TPSA192.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.29
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 23436594) is 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is NCCCCC(N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is FVGJURXBWORGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H4N2O4/c7-4-2-1-3-5(8)6(9)10;8-3-1-2(4(9)10)6-5(11)7-3/h5H,1-4,7-8H2,(H,9,10);1H,(H,9,10)(H2,6,7,8,11).
What are the key properties of 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of -1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 23436594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).