5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid

C13H12N4O3 — CID 135387472

IUPAC5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid
SMILESCc1ncc(/C=C/C(=O)c2cnc(C(=O)O)nc2)n1C
InChIInChI=1S/C13H12N4O3/c1-8-14-7-10(17(8)2)3-4-11(18)9-5-15-12(13(19)20)16-6-9/h3-7H,1-2H3,(H,19,20)/b4-3+
InChIKeyPNQCWBCZGUYEPA-ONEGZZNKSA-N
MW272.26 g/mol
LogP1.11
Rot. Bonds4

About 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid

5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid (PubChem CID 135387472) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid
PubChem CID135387472
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid
SMILESCc1ncc(/C=C/C(=O)c2cnc(C(=O)O)nc2)n1C
InChIInChI=1S/C13H12N4O3/c1-8-14-7-10(17(8)2)3-4-11(18)9-5-15-12(13(19)20)16-6-9/h3-7H,1-2H3,(H,19,20)/b4-3+
InChIKeyPNQCWBCZGUYEPA-ONEGZZNKSA-N
XLogP1.11
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid (CID 135387472) is 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid is Cc1ncc(/C=C/C(=O)c2cnc(C(=O)O)nc2)n1C.
What is the InChIKey of 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid?
The InChIKey is PNQCWBCZGUYEPA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8-14-7-10(17(8)2)3-4-11(18)9-5-15-12(13(19)20)16-6-9/h3-7H,1-2H3,(H,19,20)/b4-3+.
What are the key properties of 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid?
5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 135387472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).