4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid

C12H19N3O3 — CID 106190742

IUPAC4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(O)C(C)(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-11(2,12(3,4)18)15-6-9-8(10(16)17)5-13-7-14-9/h5,7,15,18H,6H2,1-4H3,(H,16,17)
InChIKeyDYKMXVTYVGDZEZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.81
Rot. Bonds5

About 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106190742) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106190742
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCC(C)(O)C(C)(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-11(2,12(3,4)18)15-6-9-8(10(16)17)5-13-7-14-9/h5,7,15,18H,6H2,1-4H3,(H,16,17)
InChIKeyDYKMXVTYVGDZEZ-UHFFFAOYSA-N
XLogP0.81
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
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4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106294451
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103256249
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(pyrrol-1-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103255594
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid (CID 106190742) is 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid is CC(C)(O)C(C)(C)NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is DYKMXVTYVGDZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-11(2,12(3,4)18)15-6-9-8(10(16)17)5-13-7-14-9/h5,7,15,18H,6H2,1-4H3,(H,16,17).
What are the key properties of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106190742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).