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

C10H14N2O3S — CID 135533875

IUPAC2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid
SMILESCc1nc(SC(C)C)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)16-10-11-6(3)7(4-8(13)14)9(15)12-10/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKeyVDAYCDKSOMUFFX-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.21
Rot. Bonds4

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

2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid (PubChem CID 135533875) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid
PubChem CID135533875
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid
SMILESCc1nc(SC(C)C)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C10H14N2O3S/c1-5(2)16-10-11-6(3)7(4-8(13)14)9(15)12-10/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKeyVDAYCDKSOMUFFX-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid (CID 135533875) is 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid is Cc1nc(SC(C)C)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is VDAYCDKSOMUFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-5(2)16-10-11-6(3)7(4-8(13)14)9(15)12-10/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15).
What are the key properties of 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid?
2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 135533875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).