2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid

C12H13N3O4S — CID 115354802

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCOc1cc(OC)nc(NC(C(=O)O)c2cccs2)n1
InChIInChI=1S/C12H13N3O4S/c1-18-8-6-9(19-2)14-12(13-8)15-10(11(16)17)7-4-3-5-20-7/h3-6,10H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXRQWZUBRAXXAGR-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.79
Rot. Bonds6

About 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid

2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115354802) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115354802
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCOc1cc(OC)nc(NC(C(=O)O)c2cccs2)n1
InChIInChI=1S/C12H13N3O4S/c1-18-8-6-9(19-2)14-12(13-8)15-10(11(16)17)7-4-3-5-20-7/h3-6,10H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyXRQWZUBRAXXAGR-UHFFFAOYSA-N
XLogP1.79
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-dimethoxy-N-(1-thiophen-2-ylethyl)pyrimidin-2-amine
CID 115354957
2-[(4-propoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115974224
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115321276
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
2-(3-fluoro-5-methylanilino)-2-thiophen-2-ylacetic acid
CID 79050291
2-[(2-methylquinolin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284526
2-[(6-methoxy-3-pyridinyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285096
2-[(6-propoxypyrimidin-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284507
2-[(3-carbamoyl-4,6-dimethyl-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115284521
methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
2-(4-carbamoyl-3-methylanilino)-2-thiophen-2-ylacetic acid
CID 115284419

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid (CID 115354802) is 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid is COc1cc(OC)nc(NC(C(=O)O)c2cccs2)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is XRQWZUBRAXXAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-18-8-6-9(19-2)14-12(13-8)15-10(11(16)17)7-4-3-5-20-7/h3-6,10H,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 295.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115354802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).