5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid

C9H8BrN3O4 — CID 167738211

IUPAC5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid
SMILESC=CCOC(=O)Nc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C9H8BrN3O4/c1-2-3-17-9(16)13-8-11-4-5(10)6(12-8)7(14)15/h2,4H,1,3H2,(H,14,15)(H,11,12,13,16)
InChIKeyXSPBQCYDXTWDGR-UHFFFAOYSA-N
MW302.08 g/mol
LogP1.67
Rot. Bonds4

About 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid

5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid (PubChem CID 167738211) has the molecular formula C9H8BrN3O4 and a molecular weight of 302.08 g/mol. Its IUPAC name is 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid
PubChem CID167738211
Molecular FormulaC9H8BrN3O4
Molecular Weight302.08 g/mol
Exact Mass300.97
IUPAC Name5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid
SMILESC=CCOC(=O)Nc1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C9H8BrN3O4/c1-2-3-17-9(16)13-8-11-4-5(10)6(12-8)7(14)15/h2,4H,1,3H2,(H,14,15)(H,11,12,13,16)
InChIKeyXSPBQCYDXTWDGR-UHFFFAOYSA-N
XLogP1.67
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid (CID 167738211) is 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid is C=CCOC(=O)Nc1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid?
The InChIKey is XSPBQCYDXTWDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O4/c1-2-3-17-9(16)13-8-11-4-5(10)6(12-8)7(14)15/h2,4H,1,3H2,(H,14,15)(H,11,12,13,16).
What are the key properties of 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid?
5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid has a molecular weight of 302.08 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(prop-2-enoxycarbonylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).