2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid

C13H18N4O3S — CID 66443310

IUPAC2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCN(CC(=O)N1CCSCC1CC(=O)O)c1ncccn1
InChIInChI=1S/C13H18N4O3S/c1-16(13-14-3-2-4-15-13)8-11(18)17-5-6-21-9-10(17)7-12(19)20/h2-4,10H,5-9H2,1H3,(H,19,20)
InChIKeyYVTFZVOMRYCAHB-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.33
Rot. Bonds5

About 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443310) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443310
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid
SMILESCN(CC(=O)N1CCSCC1CC(=O)O)c1ncccn1
InChIInChI=1S/C13H18N4O3S/c1-16(13-14-3-2-4-15-13)8-11(18)17-5-6-21-9-10(17)7-12(19)20/h2-4,10H,5-9H2,1H3,(H,19,20)
InChIKeyYVTFZVOMRYCAHB-UHFFFAOYSA-N
XLogP0.33
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-[methyl(pyrimidin-2-yl)amino]ethanone
CID 61411371
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 119210279
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-[methyl(pyrimidin-2-yl)amino]ethanone
CID 62467550
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[2-(2-methoxyethoxy)acetyl]thiomorpholin-3-yl]acetic acid
CID 66443894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid (CID 66443310) is 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid is CN(CC(=O)N1CCSCC1CC(=O)O)c1ncccn1.
What is the InChIKey of 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is YVTFZVOMRYCAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-16(13-14-3-2-4-15-13)8-11(18)17-5-6-21-9-10(17)7-12(19)20/h2-4,10H,5-9H2,1H3,(H,19,20).
What are the key properties of 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).