2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

C10H14N2O3S — CID 135490199

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc(C)c(C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-4-7(9(14)15)16-10-11-6(3)5(2)8(13)12-10/h7H,4H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyVJCKKTISCMRIOQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.34
Rot. Bonds4

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (PubChem CID 135490199) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
PubChem CID135490199
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1nc(C)c(C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-4-7(9(14)15)16-10-11-6(3)5(2)8(13)12-10/h7H,4H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyVJCKKTISCMRIOQ-UHFFFAOYSA-N
XLogP1.34
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (CID 135490199) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is CCC(Sc1nc(C)c(C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The InChIKey is VJCKKTISCMRIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-4-7(9(14)15)16-10-11-6(3)5(2)8(13)12-10/h7H,4H2,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 135490199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).