5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C13H19N3O6 — CID 134144587

IUPAC5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O6/c1-13(2,3)22-12(21)14-6-4-5-7-8(10(18)19)15-11(20)16-9(7)17/h4-6H2,1-3H3,(H,14,21)(H,18,19)(H2,15,16,17,20)
InChIKeyGIIYNVYPTGTDPX-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.22
Rot. Bonds5

About 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134144587) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134144587
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Name5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O6/c1-13(2,3)22-12(21)14-6-4-5-7-8(10(18)19)15-11(20)16-9(7)17/h4-6H2,1-3H3,(H,14,21)(H,18,19)(H2,15,16,17,20)
InChIKeyGIIYNVYPTGTDPX-UHFFFAOYSA-N
XLogP0.22
TPSA141.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134144587) is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)NCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is GIIYNVYPTGTDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-13(2,3)22-12(21)14-6-4-5-7-8(10(18)19)15-11(20)16-9(7)17/h4-6H2,1-3H3,(H,14,21)(H,18,19)(H2,15,16,17,20).
What are the key properties of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134144587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).