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

C11H17N3O2S — CID 103265330

IUPAC4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCSC(C)(C)CNCc1ncncc1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-11(2,17-3)6-12-5-9-8(10(15)16)4-13-7-14-9/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyGQVHUDJERCJXKF-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.41
Rot. Bonds6

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

4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103265330) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103265330
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCSC(C)(C)CNCc1ncncc1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-11(2,17-3)6-12-5-9-8(10(15)16)4-13-7-14-9/h4,7,12H,5-6H2,1-3H3,(H,15,16)
InChIKeyGQVHUDJERCJXKF-UHFFFAOYSA-N
XLogP1.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 103265330) is 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid is CSC(C)(C)CNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is GQVHUDJERCJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-11(2,17-3)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-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103265330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).