2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

C9H12N2O4S — CID 114574148

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCOc1c(SC(C)(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-9(2,8(13)14)16-7-5(15-3)6(12)10-4-11-7/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyMQLGORPEQQGKEP-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.73
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 114574148) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID114574148
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
SMILESCOc1c(SC(C)(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-9(2,8(13)14)16-7-5(15-3)6(12)10-4-11-7/h4H,1-3H3,(H,13,14)(H,10,11,12)
InChIKeyMQLGORPEQQGKEP-UHFFFAOYSA-N
XLogP0.73
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid (CID 114574148) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is COc1c(SC(C)(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is MQLGORPEQQGKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-9(2,8(13)14)16-7-5(15-3)6(12)10-4-11-7/h4H,1-3H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 114574148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).