3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid

C11H12N4O2 — CID 116902333

IUPAC3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1nccc(-c2ccc[nH]2)n1
InChIInChI=1S/C11H12N4O2/c12-7(6-10(16)17)11-14-5-3-9(15-11)8-2-1-4-13-8/h1-5,7,13H,6,12H2,(H,16,17)
InChIKeyIIBYHRXIYBDGJB-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.95
Rot. Bonds4

About 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid

3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid (PubChem CID 116902333) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid
PubChem CID116902333
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1nccc(-c2ccc[nH]2)n1
InChIInChI=1S/C11H12N4O2/c12-7(6-10(16)17)11-14-5-3-9(15-11)8-2-1-4-13-8/h1-5,7,13H,6,12H2,(H,16,17)
InChIKeyIIBYHRXIYBDGJB-UHFFFAOYSA-N
XLogP0.95
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
CID 116902337
3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid
CID 116902332
3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 136988948
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894215
2-methyl-4-(1H-pyrrol-2-yl)pyrimidine
CID 116903909
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965645
2-pyrrolidin-3-yl-4-(1H-pyrrol-2-yl)pyrimidine
CID 116898827
3-amino-3-(4-methyl-6-phenylpyrimidin-2-yl)propanoic acid
CID 116895914
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 53424173
3,6-bis(1H-pyrrol-2-yl)pyridazine
CID 102440417
(3S)-3-amino-3-(3-hydroxy-1H-pyrrol-2-yl)propanoic acid
CID 131059457

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid (CID 116902333) is 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid is NC(CC(=O)O)c1nccc(-c2ccc[nH]2)n1.
What is the InChIKey of 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid?
The InChIKey is IIBYHRXIYBDGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-7(6-10(16)17)11-14-5-3-9(15-11)8-2-1-4-13-8/h1-5,7,13H,6,12H2,(H,16,17).
What are the key properties of 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid?
3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 116902333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).