2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid

C12H13N3O2S — CID 116903511

IUPAC2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid
SMILESCNC(C(=O)O)c1nccc(-c2sccc2C)n1
InChIInChI=1S/C12H13N3O2S/c1-7-4-6-18-10(7)8-3-5-14-11(15-8)9(13-2)12(16)17/h3-6,9,13H,1-2H3,(H,16,17)
InChIKeyDRIHIBHLQKAUDD-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.86
Rot. Bonds4

About 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid

2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid (PubChem CID 116903511) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid
PubChem CID116903511
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid
SMILESCNC(C(=O)O)c1nccc(-c2sccc2C)n1
InChIInChI=1S/C12H13N3O2S/c1-7-4-6-18-10(7)8-3-5-14-11(15-8)9(13-2)12(16)17/h3-6,9,13H,1-2H3,(H,16,17)
InChIKeyDRIHIBHLQKAUDD-UHFFFAOYSA-N
XLogP1.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid (CID 116903511) is 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid is CNC(C(=O)O)c1nccc(-c2sccc2C)n1.
What is the InChIKey of 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid?
The InChIKey is DRIHIBHLQKAUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-4-6-18-10(7)8-3-5-14-11(15-8)9(13-2)12(16)17/h3-6,9,13H,1-2H3,(H,16,17).
What are the key properties of 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid?
2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 116903511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).