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

C10H15N3O2S — CID 103265434

IUPAC4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCSC(C)CNCc1ncncc1C(=O)O
InChIInChI=1S/C10H15N3O2S/c1-7(16-2)3-11-5-9-8(10(14)15)4-12-6-13-9/h4,6-7,11H,3,5H2,1-2H3,(H,14,15)
InChIKeyXDMNEKKYUDWEFA-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.02
Rot. Bonds6

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

4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103265434) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103265434
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCSC(C)CNCc1ncncc1C(=O)O
InChIInChI=1S/C10H15N3O2S/c1-7(16-2)3-11-5-9-8(10(14)15)4-12-6-13-9/h4,6-7,11H,3,5H2,1-2H3,(H,14,15)
InChIKeyXDMNEKKYUDWEFA-UHFFFAOYSA-N
XLogP1.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106287935
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 106305652
4-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103259792
4-[[2-(3-methylbutoxy)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103246867
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103267382
4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106294451
4-[[(4-cyanophenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103240110

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid (CID 103265434) is 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid is CSC(C)CNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is XDMNEKKYUDWEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-7(16-2)3-11-5-9-8(10(14)15)4-12-6-13-9/h4,6-7,11H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103265434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).