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

C12H17N3O5 — CID 43352934

IUPAC6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c16-9-5-7-15(12(20)14-9)8-10(17)13-6-3-1-2-4-11(18)19/h5,7H,1-4,6,8H2,(H,13,17)(H,18,19)(H,14,16,20)
InChIKeyNBGKLNCAZZYEED-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.70
Rot. Bonds8

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

6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid (PubChem CID 43352934) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
PubChem CID43352934
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O5/c16-9-5-7-15(12(20)14-9)8-10(17)13-6-3-1-2-4-11(18)19/h5,7H,1-4,6,8H2,(H,13,17)(H,18,19)(H,14,16,20)
InChIKeyNBGKLNCAZZYEED-UHFFFAOYSA-N
XLogP-0.70
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(S)-6-amino-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)hexanoic acid
CID 44413677
6-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]hexanoic acid
CID 5039256
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774522
6-[(5-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
CID 12849074
2-Aminoethyllysine-carbonylmethylene-thymine
CID 5289433
6-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]hexanoic acid
CID 313549
6-[(1,3-Dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
CID 13337058
2,6-diaminohexanoic acid;1H-pyrimidine-2,4-dione
CID 21252811
6-[3-[2-Aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoylamino]hexanoic acid
CID 23225826
6-(6-Hydroxy-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 54020445
6-(2,4-Dioxopyrimidin-1-yl)hexanoic acid
CID 54359205

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid (CID 43352934) is 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is NBGKLNCAZZYEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c16-9-5-7-15(12(20)14-9)8-10(17)13-6-3-1-2-4-11(18)19/h5,7H,1-4,6,8H2,(H,13,17)(H,18,19)(H,14,16,20).
What are the key properties of 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 43352934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).