2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C9H12N2O3S — CID 135435928

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1nc(SC(C)C(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C9H12N2O3S/c1-4-5(2)10-9(11-7(4)12)15-6(3)8(13)14/h6H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyCHUNDKYVJNWELX-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.95
Rot. Bonds3

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135435928) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135435928
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1nc(SC(C)C(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C9H12N2O3S/c1-4-5(2)10-9(11-7(4)12)15-6(3)8(13)14/h6H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyCHUNDKYVJNWELX-UHFFFAOYSA-N
XLogP0.95
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methyl-6-oxo-5-phenoxy-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135822768
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 136739094
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
(2S)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135781022
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 650588
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 134066880
(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 1322191
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135435928) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1nc(SC(C)C(=O)O)[nH]c(=O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is CHUNDKYVJNWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-4-5(2)10-9(11-7(4)12)15-6(3)8(13)14/h6H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135435928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).