3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C10H14N2O3S — CID 114574093

IUPAC3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCc1nc(SC(C)CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-3-7-11-8(13)5-9(12-7)16-6(2)4-10(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyVGHIZLIFKOAYHH-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.29
Rot. Bonds5

About 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574093) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574093
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCCc1nc(SC(C)CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H14N2O3S/c1-3-7-11-8(13)5-9(12-7)16-6(2)4-10(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyVGHIZLIFKOAYHH-UHFFFAOYSA-N
XLogP1.29
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574094
4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one
CID 114578951
methyl 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574104
5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
CID 114574184
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
CID 66113690
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-propan-2-ylacetamide
CID 137009371
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetic acid
CID 136958573
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
2-ethyl-4-[1-hydroxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136979820
3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
CID 66113022
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958753

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574093) is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is CCc1nc(SC(C)CC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is VGHIZLIFKOAYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-7-11-8(13)5-9(12-7)16-6(2)4-10(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).