4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid

C11H17N3O2S — CID 103267382

IUPAC4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCCSCC(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-3-17-6-8(2)13-5-10-9(11(15)16)4-12-7-14-10/h4,7-8,13H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyBXCAUGLQSIWNBC-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.41
Rot. Bonds7

About 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid

4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103267382) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103267382
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESCCSCC(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-3-17-6-8(2)13-5-10-9(11(15)16)4-12-7-14-10/h4,7-8,13H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyBXCAUGLQSIWNBC-UHFFFAOYSA-N
XLogP1.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

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Related Compounds

4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265980
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103247700
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311
4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106162322
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 106231876
4-[[1-(4-bromophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103245711
4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103248664
4-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103257740
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106287935
4-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]pyrimidine-5-carboxylic acid
CID 103258737
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid (CID 103267382) is 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid is CCSCC(C)NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BXCAUGLQSIWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-17-6-8(2)13-5-10-9(11(15)16)4-12-7-14-10/h4,7-8,13H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylsulfanylpropan-2-ylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103267382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).