2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid

C12H16N4O3S — CID 66443588

IUPAC2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(=O)Nc1ncccn1
InChIInChI=1S/C12H16N4O3S/c17-10(15-12-13-2-1-3-14-12)7-16-4-5-20-8-9(16)6-11(18)19/h1-3,9H,4-8H2,(H,18,19)(H,13,14,15,17)
InChIKeyUJVRNMWBCASNKS-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.31
Rot. Bonds5

About 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443588) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443588
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(=O)Nc1ncccn1
InChIInChI=1S/C12H16N4O3S/c17-10(15-12-13-2-1-3-14-12)7-16-4-5-20-8-9(16)6-11(18)19/h1-3,9H,4-8H2,(H,18,19)(H,13,14,15,17)
InChIKeyUJVRNMWBCASNKS-UHFFFAOYSA-N
XLogP0.31
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66442954
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66444586
2-[4-[2-(2-acetylhydrazinyl)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443982
2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443403
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66421974
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
2-[4-[(3,5-dimethylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 66445166
2-[4-[2-[methyl(pyrimidin-2-yl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 66443310
2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid
CID 106744778
N-(2-chloro-3-pyridinyl)-2-(3-phenylthiomorpholin-4-yl)acetamide
CID 56805855
2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
CID 66445871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid (CID 66443588) is 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CC(=O)Nc1ncccn1.
What is the InChIKey of 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is UJVRNMWBCASNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10(15-12-13-2-1-3-14-12)7-16-4-5-20-8-9(16)6-11(18)19/h1-3,9H,4-8H2,(H,18,19)(H,13,14,15,17).
What are the key properties of 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).