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

C13H19N3O5 — CID 108788654

IUPAC6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c17-10(14-7-3-1-2-4-12(19)20)5-8-16-9-6-11(18)15-13(16)21/h6,9H,1-5,7-8H2,(H,14,17)(H,19,20)(H,15,18,21)
InChIKeyCQNQUEGISSBMPD-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.31
Rot. Bonds9

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

6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid (PubChem CID 108788654) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid
PubChem CID108788654
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c17-10(14-7-3-1-2-4-12(19)20)5-8-16-9-6-11(18)15-13(16)21/h6,9H,1-5,7-8H2,(H,14,17)(H,19,20)(H,15,18,21)
InChIKeyCQNQUEGISSBMPD-UHFFFAOYSA-N
XLogP-0.31
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.31
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

5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)pentanoic acid
CID 256688
(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-[(5-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]hexanoic acid
CID 12849074
6-(5-Fluoro-2,4-dioxopyrimidin-1-yl)hexanoic acid
CID 64298614
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-(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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid (CID 108788654) is 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid?
The InChIKey is CQNQUEGISSBMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-10(14-7-3-1-2-4-12(19)20)5-8-16-9-6-11(18)15-13(16)21/h6,9H,1-5,7-8H2,(H,14,17)(H,19,20)(H,15,18,21).
What are the key properties of 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid?
6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 108788654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).