2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid

C11H16N2O3S — CID 135450615

IUPAC2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-17-11-12-7(2)8(6-9(14)15)10(16)13-11/h3-6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyZELCMFBXJZKANU-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.60
Rot. Bonds6

About 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid

2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (PubChem CID 135450615) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
PubChem CID135450615
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
SMILESCCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C11H16N2O3S/c1-3-4-5-17-11-12-7(2)8(6-9(14)15)10(16)13-11/h3-6H2,1-2H3,(H,14,15)(H,12,13,16)
InChIKeyZELCMFBXJZKANU-UHFFFAOYSA-N
XLogP1.60
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl [4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetate
CID 135449605
[4-Hydroxy-6-methyl-2-(pentylsulfanyl)pyrimidin-5-yl]acetic acid
CID 135449608
(4-Hydroxy-6-methyl-2-propylsulfanyl-pyrimidin-5-yl)-acetic acid
CID 135478603
(2-Allylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid butyl ester
CID 135428369
Ethyl [4-hydroxy-6-methyl-2-(methylthio)-5-pyrimidinyl]acetate
CID 135455075
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
CID 135450651
[4-Methyl-2-(2-methyl-allylsulfanyl)-6-oxo-1,6-dihydro-pyrimidin-5-yl]-acetic acid
CID 135417004
2-[2-(tert-butylsulfanylmethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136234388
Methyl 2-[4-hydroxy-6-methyl-2-(pentylsulfanyl)pyrimidin-5-YL]acetate
CID 135447121
2-Methylpropyl 2-{4-hydroxy-6-methyl-2-[(2-methylpropyl)sulfanyl]pyrimidin-5-yl}acetate
CID 135449443
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
CID 135490199
(2-Ethylsulfanyl-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid
CID 135511552

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid (CID 135450615) is 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is CCCCSc1nc(C)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is ZELCMFBXJZKANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-4-5-17-11-12-7(2)8(6-9(14)15)10(16)13-11/h3-6H2,1-2H3,(H,14,15)(H,12,13,16).
What are the key properties of 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid?
2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 135450615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).