2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid

C12H17N3O5S — CID 66332129

IUPAC2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
SMILESCOc1ncnc(N(CC(=O)O)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H17N3O5S/c1-8-11(13-7-14-12(8)20-2)15(5-10(16)17)9-3-4-21(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyAIVRXPWRCZVGPF-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.13
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid (PubChem CID 66332129) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
PubChem CID66332129
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
SMILESCOc1ncnc(N(CC(=O)O)C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H17N3O5S/c1-8-11(13-7-14-12(8)20-2)15(5-10(16)17)9-3-4-21(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,16,17)
InChIKeyAIVRXPWRCZVGPF-UHFFFAOYSA-N
XLogP-0.13
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropyl-(6-ethoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66324707
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 114449314
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338884
2-[(1,1-dioxothiolan-3-yl)-(3-methoxythiophene-2-carbonyl)amino]acetic acid
CID 81116813

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid (CID 66332129) is 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid is COc1ncnc(N(CC(=O)O)C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid?
The InChIKey is AIVRXPWRCZVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-11(13-7-14-12(8)20-2)15(5-10(16)17)9-3-4-21(18,19)6-9/h7,9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid has a molecular weight of 315.35 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 66332129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).