4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid

C11H15N3O4S — CID 102974194

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncncc1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O4S/c1-14(8-2-3-19(17,18)6-8)5-10-9(11(15)16)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyHUXKMZHWXCQZII-UHFFFAOYSA-N
MW285.32 g/mol
LogP-0.21
Rot. Bonds4

About 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid

4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 102974194) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID102974194
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
SMILESCN(Cc1ncncc1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O4S/c1-14(8-2-3-19(17,18)6-8)5-10-9(11(15)16)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyHUXKMZHWXCQZII-UHFFFAOYSA-N
XLogP-0.21
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
CID 81232650
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
5-chloro-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 154852949
4-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 102974291
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
CID 125156790
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311
5-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-N-ethylpyrimidin-2-amine
CID 77085463
N-(5-bromo-2-pyridinyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 47131087
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid (CID 102974194) is 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid is CN(Cc1ncncc1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is HUXKMZHWXCQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-14(8-2-3-19(17,18)6-8)5-10-9(11(15)16)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).