3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid

C11H12N6O3 — CID 61186122

IUPAC3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1ncccn1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H12N6O3/c18-9(19)8(4-7-5-12-6-15-7)16-11(20)17-10-13-2-1-3-14-10/h1-3,5-6,8H,4H2,(H,12,15)(H,18,19)(H2,13,14,16,17,20)
InChIKeyPYDJHQHMVQKHMD-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.02
Rot. Bonds5

About 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid

3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid (PubChem CID 61186122) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
PubChem CID61186122
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid
SMILESO=C(Nc1ncccn1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H12N6O3/c18-9(19)8(4-7-5-12-6-15-7)16-11(20)17-10-13-2-1-3-14-10/h1-3,5-6,8H,4H2,(H,12,15)(H,18,19)(H2,13,14,16,17,20)
InChIKeyPYDJHQHMVQKHMD-UHFFFAOYSA-N
XLogP0.02
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid (CID 61186122) is 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid is O=C(Nc1ncccn1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid?
The InChIKey is PYDJHQHMVQKHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c18-9(19)8(4-7-5-12-6-15-7)16-11(20)17-10-13-2-1-3-14-10/h1-3,5-6,8H,4H2,(H,12,15)(H,18,19)(H2,13,14,16,17,20).
What are the key properties of 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid?
3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid has a molecular weight of 276.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-(pyrimidin-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61186122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).