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

C13H19N3O5 — CID 43352930

IUPAC6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
SMILESCn1c(=O)ccn(CC(=O)NCCCCCC(=O)O)c1=O
InChIInChI=1S/C13H19N3O5/c1-15-11(18)6-8-16(13(15)21)9-10(17)14-7-4-2-3-5-12(19)20/h6,8H,2-5,7,9H2,1H3,(H,14,17)(H,19,20)
InChIKeySSLGDSWHLVFYKJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.69
Rot. Bonds8

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

6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid (PubChem CID 43352930) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
PubChem CID43352930
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid
SMILESCn1c(=O)ccn(CC(=O)NCCCCCC(=O)O)c1=O
InChIInChI=1S/C13H19N3O5/c1-15-11(18)6-8-16(13(15)21)9-10(17)14-7-4-2-3-5-12(19)20/h6,8H,2-5,7,9H2,1H3,(H,14,17)(H,19,20)
InChIKeySSLGDSWHLVFYKJ-UHFFFAOYSA-N
XLogP-0.69
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.69
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

(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
(S)-5-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)-5-oxopentanoic acid
CID 44413723
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-[(1,3-Dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
CID 13337058
6-[N-(5-Carboxypentyl)amino]-1,3-dimethyl-5-formamidouracil
CID 13337060
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-(2,4-Dioxopyrimidin-1-yl)hexanoic acid
CID 54359205

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid (CID 43352930) is 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid is Cn1c(=O)ccn(CC(=O)NCCCCCC(=O)O)c1=O.
What is the InChIKey of 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is SSLGDSWHLVFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-15-11(18)6-8-16(13(15)21)9-10(17)14-7-4-2-3-5-12(19)20/h6,8H,2-5,7,9H2,1H3,(H,14,17)(H,19,20).
What are the key properties of 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid?
6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 43352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).