3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid

C11H10BrN3O2S — CID 116902332

IUPAC3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1nccc(-c2ccc(Br)s2)n1
InChIInChI=1S/C11H10BrN3O2S/c12-9-2-1-8(18-9)7-3-4-14-11(15-7)6(13)5-10(16)17/h1-4,6H,5,13H2,(H,16,17)
InChIKeyZBKGGTNDENMXFU-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.44
Rot. Bonds4

About 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid

3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid (PubChem CID 116902332) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid
PubChem CID116902332
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1nccc(-c2ccc(Br)s2)n1
InChIInChI=1S/C11H10BrN3O2S/c12-9-2-1-8(18-9)7-3-4-14-11(15-7)6(13)5-10(16)17/h1-4,6H,5,13H2,(H,16,17)
InChIKeyZBKGGTNDENMXFU-UHFFFAOYSA-N
XLogP2.44
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]propanoic acid
CID 170872483
3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid
CID 116902333
2-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490188
3-amino-3-[4-(2-methylphenyl)pyrimidin-2-yl]propanoic acid
CID 116902337
1-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propan-2-amine
CID 116897913
4-(5-bromothiophen-2-yl)-2-chloropyrimidine
CID 15141655
4-(5-bromothiophen-2-yl)-2-(trifluoromethyl)pyrimidine
CID 116903682
3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]-2-methylpropan-1-amine
CID 116898266
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid
CID 116903492
[1-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]cyclopropyl]methanamine
CID 116902544
3-amino-3-(4-methyl-6-phenylpyrimidin-2-yl)propanoic acid
CID 116895914
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490190

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid (CID 116902332) is 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid is NC(CC(=O)O)c1nccc(-c2ccc(Br)s2)n1.
What is the InChIKey of 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid?
The InChIKey is ZBKGGTNDENMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c12-9-2-1-8(18-9)7-3-4-14-11(15-7)6(13)5-10(16)17/h1-4,6H,5,13H2,(H,16,17).
What are the key properties of 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid?
3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 116902332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).