7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid

C13H19N3O5 — CID 43359030

IUPAC7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c17-10(7-9-8-11(18)16-13(21)15-9)14-6-4-2-1-3-5-12(19)20/h8H,1-7H2,(H,14,17)(H,19,20)(H2,15,16,18,21)
InChIKeyUEMFZSJNBPYGBK-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.24
Rot. Bonds9

About 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid

7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid (PubChem CID 43359030) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid
PubChem CID43359030
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c17-10(7-9-8-11(18)16-13(21)15-9)14-6-4-2-1-3-5-12(19)20/h8H,1-7H2,(H,14,17)(H,19,20)(H2,15,16,18,21)
InChIKeyUEMFZSJNBPYGBK-UHFFFAOYSA-N
XLogP-0.24
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]hexanoic acid
CID 313549
7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
CID 24703343
6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 43352997
7-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]heptanoic acid
CID 43358976
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 43469863
methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate
CID 43623242
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808869
2-[1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidin-2-yl]acetic acid
CID 61010086
2-[1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]pyrrolidin-2-yl]acetic acid
CID 61369877
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63042557
5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]pentanoic acid
CID 64061111
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]pentanoic acid
CID 64095082

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid (CID 43359030) is 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid?
The InChIKey is UEMFZSJNBPYGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c17-10(7-9-8-11(18)16-13(21)15-9)14-6-4-2-1-3-5-12(19)20/h8H,1-7H2,(H,14,17)(H,19,20)(H2,15,16,18,21).
What are the key properties of 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid?
7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 43359030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).