3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate

C8H8N3O5- — CID 1272737

IUPAC3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
SMILESO=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)/p-1
InChIKeyHLVBXSGXJVQJGW-UHFFFAOYSA-M
MW226.17 g/mol
LogP-3.07
Rot. Bonds4

About 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate

3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate (PubChem CID 1272737) has the molecular formula C8H8N3O5- and a molecular weight of 226.17 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Name3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
PubChem CID1272737
Molecular FormulaC8H8N3O5-
Molecular Weight226.17 g/mol
Exact Mass226.05
IUPAC Name3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
SMILESO=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)/p-1
InChIKeyHLVBXSGXJVQJGW-UHFFFAOYSA-M
XLogP-3.07
TPSA134.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 5-3.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
The IUPAC name of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate (CID 1272737) is 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate.
What is the SMILES notation for 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
The canonical SMILES for 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate is O=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
The InChIKey is HLVBXSGXJVQJGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)/p-1.
What are the key properties of 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate?
3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate has a molecular weight of 226.17 g/mol, XLogP of -3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate is sourced from PubChem (CID 1272737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).