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

C8H10N2O3S — CID 135410546

IUPAC3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C8H10N2O3S/c1-5-4-6(11)10-8(9-5)14-3-2-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyOHXCUDNQSRMZCI-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.65
Rot. Bonds4

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

3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 135410546) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID135410546
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCc1cc(=O)[nH]c(SCCC(=O)O)n1
InChIInChI=1S/C8H10N2O3S/c1-5-4-6(11)10-8(9-5)14-3-2-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11)
InChIKeyOHXCUDNQSRMZCI-UHFFFAOYSA-N
XLogP0.65
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135477233
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135924675
2-ethyl-2-(methylamino)-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanoic acid
CID 136745640
6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135541950
2-(3-oxobutylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 137010360
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 139462677
2,2-dimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanenitrile
CID 136980818
4-methyl-2-(2-morpholin-4-ium-4-ylethylsulfanyl)-1H-pyrimidin-6-one
CID 135571668

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 135410546) is 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is Cc1cc(=O)[nH]c(SCCC(=O)O)n1.
What is the InChIKey of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is OHXCUDNQSRMZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5-4-6(11)10-8(9-5)14-3-2-7(12)13/h4H,2-3H2,1H3,(H,12,13)(H,9,10,11).
What are the key properties of 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 135410546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).