2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid

C10H14N2O3S2 — CID 136686341

IUPAC2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCC(C)SCc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C10H14N2O3S2/c1-6(2)16-4-7-3-8(13)12-10(11-7)17-5-9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWIKGHYUXJGZUPI-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.59
Rot. Bonds6

About 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid

2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 136686341) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID136686341
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCC(C)SCc1cc(=O)[nH]c(SCC(=O)O)n1
InChIInChI=1S/C10H14N2O3S2/c1-6(2)16-4-7-3-8(13)12-10(11-7)17-5-9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWIKGHYUXJGZUPI-UHFFFAOYSA-N
XLogP1.59
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686428
N-(2,5-dimethylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686259
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222
N-(2,3-dichlorophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686249
methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337
2-[2-(4-methylphenoxy)ethylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686243
3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135477233
N-(2-methoxy-5-nitrophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686395
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135561603
N-(4-methylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686307
N-(4-hydroxyphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686300
2-(benzhydrylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779907

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid (CID 136686341) is 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid is CC(C)SCc1cc(=O)[nH]c(SCC(=O)O)n1.
What is the InChIKey of 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is WIKGHYUXJGZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S2/c1-6(2)16-4-7-3-8(13)12-10(11-7)17-5-9(14)15/h3,6H,4-5H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 274.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 136686341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).