6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid

C12H19N3O4 — CID 13337058

IUPAC6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
SMILESCn1c(NCCCCCC(=O)O)cc(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O4/c1-14-9(8-10(16)15(2)12(14)19)13-7-5-3-4-6-11(17)18/h8,13H,3-7H2,1-2H3,(H,17,18)
InChIKeyLDEKGWIUTFHMAF-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.14
Rot. Bonds7

About 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid

6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid (PubChem CID 13337058) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
PubChem CID13337058
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
SMILESCn1c(NCCCCCC(=O)O)cc(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O4/c1-14-9(8-10(16)15(2)12(14)19)13-7-5-3-4-6-11(17)18/h8,13H,3-7H2,1-2H3,(H,17,18)
InChIKeyLDEKGWIUTFHMAF-UHFFFAOYSA-N
XLogP0.14
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
CID 12849074
6-(5-Methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 65563145
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 64298614
6-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]hexanoic acid
CID 313549
2-Amino-6-(5-methyl-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 21588566
2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
CID 21252811
6-(6-Hydroxy-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 54020445
6-(2,4-Dioxopyrimidin-1-yl)hexanoic acid
CID 54359205
8-(2,4-Dioxopyrimidin-1-yl)octanoic acid
CID 57910537
(2S)-2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
CID 70255478
2-(2,4-Dioxopyrimidin-1-yl)hexanoic acid
CID 70400742
6-(2,4-dioxo-1H-pyrimidin-3-yl)hexanoic acid
CID 70400743

Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid (CID 13337058) is 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid is Cn1c(NCCCCCC(=O)O)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is LDEKGWIUTFHMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-14-9(8-10(16)15(2)12(14)19)13-7-5-3-4-6-11(17)18/h8,13H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 13337058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).