4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid

C11H17N3O4S — CID 103256249

IUPAC4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(CNCc1ncncc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H17N3O4S/c1-11(2,19(3,17)18)6-12-5-9-8(10(15)16)4-13-7-14-9/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyPGYLCEKDGIPLNZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.09
Rot. Bonds6

About 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103256249) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103256249
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(CNCc1ncncc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H17N3O4S/c1-11(2,19(3,17)18)6-12-5-9-8(10(15)16)4-13-7-14-9/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyPGYLCEKDGIPLNZ-UHFFFAOYSA-N
XLogP0.09
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
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CID 106294451
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
2-methyl-2-methylsulfonyl-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 79551978
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106287935
4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103250555
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103262153

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 103256249) is 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid is CC(C)(CNCc1ncncc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is PGYLCEKDGIPLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,19(3,17)18)6-12-5-9-8(10(15)16)4-13-7-14-9/h4,7,12H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).