2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H17N3O4S — CID 60922427

IUPAC2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1cc(N(CC(=O)O)C2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C12H17N3O4S/c1-8-5-11(14-9(2)13-8)15(6-12(16)17)10-3-4-20(18,19)7-10/h5,10H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyXQWAGABZDQPTGO-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.17
Rot. Bonds4

About 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60922427) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60922427
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1cc(N(CC(=O)O)C2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C12H17N3O4S/c1-8-5-11(14-9(2)13-8)15(6-12(16)17)10-3-4-20(18,19)7-10/h5,10H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyXQWAGABZDQPTGO-UHFFFAOYSA-N
XLogP0.17
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109372969
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66332129
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60922427) is 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is Cc1cc(N(CC(=O)O)C2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is XQWAGABZDQPTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8-5-11(14-9(2)13-8)15(6-12(16)17)10-3-4-20(18,19)7-10/h5,10H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60922427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).