(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate

C9H11N2O3S- — CID 135554801

IUPAC(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C9H12N2O3S/c1-3-6(8(13)14)15-9-10-5(2)4-7(12)11-9/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)/p-1/t6-/m1/s1
InChIKeyAQZIIFZIPSTRAE-ZCFIWIBFSA-M
MW227.26 g/mol
LogP-0.30
Rot. Bonds4

About (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate

(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (PubChem CID 135554801) has the molecular formula C9H11N2O3S- and a molecular weight of 227.26 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
PubChem CID135554801
Molecular FormulaC9H11N2O3S-
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
SMILESCC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)[O-]
InChIInChI=1S/C9H12N2O3S/c1-3-6(8(13)14)15-9-10-5(2)4-7(12)11-9/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)/p-1/t6-/m1/s1
InChIKeyAQZIIFZIPSTRAE-ZCFIWIBFSA-M
XLogP-0.30
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 57350320
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
CID 135702301
(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135557445
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 163326048
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135798646
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
(2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanoate
CID 6983950

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The IUPAC name of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate (CID 135554801) is (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The canonical SMILES for (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is CC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
The InChIKey is AQZIIFZIPSTRAE-ZCFIWIBFSA-M. The full InChI is InChI=1S/C9H12N2O3S/c1-3-6(8(13)14)15-9-10-5(2)4-7(12)11-9/h4,6H,3H2,1-2H3,(H,13,14)(H,10,11,12)/p-1/t6-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate?
(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate has a molecular weight of 227.26 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 135554801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).