7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid

C12H17N3O5 — CID 24703343

IUPAC7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c16-9-7-8(14-12(20)15-9)11(19)13-6-4-2-1-3-5-10(17)18/h7H,1-6H2,(H,13,19)(H,17,18)(H2,14,15,16,20)
InChIKeyLTHMQZZMXBBADC-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.17
Rot. Bonds8

About 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid

7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid (PubChem CID 24703343) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
PubChem CID24703343
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c16-9-7-8(14-12(20)15-9)11(19)13-6-4-2-1-3-5-10(17)18/h7H,1-6H2,(H,13,19)(H,17,18)(H2,14,15,16,20)
InChIKeyLTHMQZZMXBBADC-UHFFFAOYSA-N
XLogP-0.17
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.17
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid (CID 24703343) is 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid?
The InChIKey is LTHMQZZMXBBADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c16-9-7-8(14-12(20)15-9)11(19)13-6-4-2-1-3-5-10(17)18/h7H,1-6H2,(H,13,19)(H,17,18)(H2,14,15,16,20).
What are the key properties of 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid?
7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 24703343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).