4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid

C11H17N3O6S — CID 67866584

IUPAC4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid
SMILESCOc1cc(OC)nc(NS(=O)(=O)CC(C)CC(=O)O)n1
InChIInChI=1S/C11H17N3O6S/c1-7(4-10(15)16)6-21(17,18)14-11-12-8(19-2)5-9(13-11)20-3/h5,7H,4,6H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyAFIOOWKGZAYLFK-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.35
Rot. Bonds8

About 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid

4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid (PubChem CID 67866584) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid
PubChem CID67866584
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid
SMILESCOc1cc(OC)nc(NS(=O)(=O)CC(C)CC(=O)O)n1
InChIInChI=1S/C11H17N3O6S/c1-7(4-10(15)16)6-21(17,18)14-11-12-8(19-2)5-9(13-11)20-3/h5,7H,4,6H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyAFIOOWKGZAYLFK-UHFFFAOYSA-N
XLogP0.35
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 107605563
3-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl-methylamino]propanoic acid
CID 107624901
N-(4,6-dimethoxypyrimidin-2-yl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106089584
3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 107600043
methyl 4-[(4-methoxy-6-methylpyrimidin-2-yl)sulfamoyl]butanoate
CID 107605578
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 107624804
N-(4,6-dimethoxypyrimidin-2-yl)-4-(ethylamino)butane-1-sulfonamide
CID 106089579
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 115354713
2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)ethanesulfonamide
CID 107652681
2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)ethanesulfonamide
CID 107605614
2-amino-N-(4,6-dimethoxypyrimidin-2-yl)-3-methoxypropanamide
CID 107625774

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid?
The IUPAC name of 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid (CID 67866584) is 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid is COc1cc(OC)nc(NS(=O)(=O)CC(C)CC(=O)O)n1.
What is the InChIKey of 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid?
The InChIKey is AFIOOWKGZAYLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-7(4-10(15)16)6-21(17,18)14-11-12-8(19-2)5-9(13-11)20-3/h5,7H,4,6H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid?
4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid has a molecular weight of 319.34 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 67866584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).