2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid

C11H10BrN3O2S — CID 116903492

IUPAC2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)c1nccc(-c2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrN3O2S/c1-13-9(11(16)17)10-14-3-2-7(15-10)8-4-6(12)5-18-8/h2-5,9,13H,1H3,(H,16,17)
InChIKeyXLEDHZWMSYJLSV-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.31
Rot. Bonds4

About 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid

2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid (PubChem CID 116903492) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid
PubChem CID116903492
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)c1nccc(-c2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrN3O2S/c1-13-9(11(16)17)10-14-3-2-7(15-10)8-4-6(12)5-18-8/h2-5,9,13H,1H3,(H,16,17)
InChIKeyXLEDHZWMSYJLSV-UHFFFAOYSA-N
XLogP2.31
TPSA75.11 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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 116903511
4-(4-bromothiophen-2-yl)pyrimidine-2-carboxylic acid
CID 116899757
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-N-methylbutan-1-amine
CID 116903422
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]acetic acid
CID 82490190
methyl 3-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]propanoate
CID 116901318
1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]cyclopropan-1-amine
CID 116903564
6-(4-bromothiophen-2-yl)-2-propylpyridine-3-carboxylic acid
CID 107355263
N'-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 107355309
2-(5-bromothiophen-3-yl)-2-(methylamino)acetic acid
CID 130524708
3-amino-3-[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]propanoic acid
CID 116902332
2-[4-(5-bromo-2-fluorophenyl)pyrimidin-2-yl]propanoic acid
CID 116899938
1-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]piperidin-4-amine
CID 107355306

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid?
The IUPAC name of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid (CID 116903492) is 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid.
What is the SMILES notation for 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid?
The canonical SMILES for 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid is CNC(C(=O)O)c1nccc(-c2cc(Br)cs2)n1.
What is the InChIKey of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid?
The InChIKey is XLEDHZWMSYJLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-13-9(11(16)17)10-14-3-2-7(15-10)8-4-6(12)5-18-8/h2-5,9,13H,1H3,(H,16,17).
What are the key properties of 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid?
2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid has a molecular weight of 328.19 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromothiophen-2-yl)pyrimidin-2-yl]-2-(methylamino)acetic acid is sourced from PubChem (CID 116903492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).