ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate

C13H19N3O6 — CID 135745807

IUPACethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O6/c1-2-22-8(17)6-4-3-5-7-14-10(18)9-11(19)15-13(21)16-12(9)20/h2-7H2,1H3,(H,14,18)(H3,15,16,19,20,21)
InChIKeyKOVFEFQXYKYUMT-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.38
Rot. Bonds8

About ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate

ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate (PubChem CID 135745807) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate
PubChem CID135745807
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Nameethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O6/c1-2-22-8(17)6-4-3-5-7-14-10(18)9-11(19)15-13(21)16-12(9)20/h2-7H2,1H3,(H,14,18)(H3,15,16,19,20,21)
InChIKeyKOVFEFQXYKYUMT-UHFFFAOYSA-N
XLogP-0.38
TPSA141.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate?
The IUPAC name of ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate (CID 135745807) is ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate.
What is the SMILES notation for ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate?
The canonical SMILES for ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate is CCOC(=O)CCCCCNC(=O)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate?
The InChIKey is KOVFEFQXYKYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-2-22-8(17)6-4-3-5-7-14-10(18)9-11(19)15-13(21)16-12(9)20/h2-7H2,1H3,(H,14,18)(H3,15,16,19,20,21).
What are the key properties of ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate?
ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate has a molecular weight of 313.31 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]hexanoate is sourced from PubChem (CID 135745807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).