2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid

C12H17N3O5S — CID 170283260

IUPAC2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid
SMILESCSc1ncc(C(=O)NCCOCCOCC(=O)O)cn1
InChIInChI=1S/C12H17N3O5S/c1-21-12-14-6-9(7-15-12)11(18)13-2-3-19-4-5-20-8-10(16)17/h6-7H,2-5,8H2,1H3,(H,13,18)(H,16,17)
InChIKeyIHQHPOCHYOKDGS-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.05
Rot. Bonds10

About 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid (PubChem CID 170283260) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid
PubChem CID170283260
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid
SMILESCSc1ncc(C(=O)NCCOCCOCC(=O)O)cn1
InChIInChI=1S/C12H17N3O5S/c1-21-12-14-6-9(7-15-12)11(18)13-2-3-19-4-5-20-8-10(16)17/h6-7H,2-5,8H2,1H3,(H,13,18)(H,16,17)
InChIKeyIHQHPOCHYOKDGS-UHFFFAOYSA-N
XLogP0.05
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]ethoxy]acetic acid
CID 79456816
2-[2-(1H-pyrazole-4-carbonylamino)ethoxy]acetic acid
CID 79469118
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171647553
2-[2-[(4-fluorobenzoyl)amino]ethoxy]acetic acid
CID 79456610
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 177370247
2-[2-[2-[2-[2-(carboxyamino)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 86346270
2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 135135629
2-[2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]ethoxy]acetic acid
CID 114036991
2-[2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 79457991
2-[2-[[4-[(dimethylamino)methyl]benzoyl]amino]ethoxy]acetic acid
CID 79469254
2-[2-[2-[[2-[2-[2-[[6-[(4-ethylphenyl)sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 166976215
18-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]sulfamoyl]phenyl]octadecanoic acid
CID 146666194

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid (CID 170283260) is 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid is CSc1ncc(C(=O)NCCOCCOCC(=O)O)cn1.
What is the InChIKey of 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid?
The InChIKey is IHQHPOCHYOKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-21-12-14-6-9(7-15-12)11(18)13-2-3-19-4-5-20-8-10(16)17/h6-7H,2-5,8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 0.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 170283260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).