7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid

C13H19N3O4 — CID 43358962

IUPAC7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1cccnc1=O
InChIInChI=1S/C13H19N3O4/c17-11(10-16-9-5-8-15-13(16)20)14-7-4-2-1-3-6-12(18)19/h5,8-9H,1-4,6-7,10H2,(H,14,17)(H,18,19)
InChIKeyNMRHMNCIVSDLIQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.39
Rot. Bonds9

About 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid

7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid (PubChem CID 43358962) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid
PubChem CID43358962
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cn1cccnc1=O
InChIInChI=1S/C13H19N3O4/c17-11(10-16-9-5-8-15-13(16)20)14-7-4-2-1-3-6-12(18)19/h5,8-9H,1-4,6-7,10H2,(H,14,17)(H,18,19)
InChIKeyNMRHMNCIVSDLIQ-UHFFFAOYSA-N
XLogP0.39
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43170021
1-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172030
1-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43360676
Methyl 6-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]hexanoate
CID 43431761
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43469694
2-[1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidin-2-yl]acetic acid
CID 61010091
2-Cyclohexyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 61015146
5-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 62032685
3-[1-[2-(2-Oxopyrimidin-1-yl)acetyl]piperidin-2-yl]propanoic acid
CID 62217110
3-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63044010
4-Ethyl-6-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 64350215
4-Methyl-6-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 64363918

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid (CID 43358962) is 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cn1cccnc1=O.
What is the InChIKey of 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
The InChIKey is NMRHMNCIVSDLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-11(10-16-9-5-8-15-13(16)20)14-7-4-2-1-3-6-12(18)19/h5,8-9H,1-4,6-7,10H2,(H,14,17)(H,18,19).
What are the key properties of 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid?
7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 43358962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).