(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C8H10N2O3S — CID 6546772

IUPAC(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1[nH]c(=S)[nH]c(=O)c1[C@@H](C)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/t3-/m1/s1
InChIKeyUYTRADWRYSIHDR-GSVOUGTGSA-N
MW214.25 g/mol
LogP0.93
Rot. Bonds2

About (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 6546772) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID6546772
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1[nH]c(=S)[nH]c(=O)c1[C@@H](C)C(=O)O
InChIInChI=1S/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/t3-/m1/s1
InChIKeyUYTRADWRYSIHDR-GSVOUGTGSA-N
XLogP0.93
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 743202
Butyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 660955
pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 662298
Ethyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 4639331
Ethyl (4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)acetate
CID 740356
2,3-Dihydro-5-(2-hydroxyethyl)-6-methyl-2-thioxo-1H-pyrimidin-4-one
CID 1511006
(2-Mercapto-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
CID 686779
2-(6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoic acid
CID 3803998
pentyl (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 1612467
Butyl (4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)acetate
CID 1932555
Methyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 3421458
Methyl (6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 11367878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 6546772) is (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is Cc1[nH]c(=S)[nH]c(=O)c1[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is UYTRADWRYSIHDR-GSVOUGTGSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-3(7(12)13)5-4(2)9-8(14)10-6(5)11/h3H,1-2H3,(H,12,13)(H2,9,10,11,14)/t3-/m1/s1.
What are the key properties of (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
(2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 6546772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).