2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

C12H16N2O3S2 — CID 136967221

IUPAC2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(C2SCCSC2C)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-6-8(5-9(15)16)12(17)14-11(13-6)10-7(2)18-3-4-19-10/h7,10H,3-5H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyCEEKEXCFBKFZGJ-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.62
Rot. Bonds3

About 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid

2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136967221) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136967221
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCc1nc(C2SCCSC2C)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C12H16N2O3S2/c1-6-8(5-9(15)16)12(17)14-11(13-6)10-7(2)18-3-4-19-10/h7,10H,3-5H2,1-2H3,(H,15,16)(H,13,14,17)
InChIKeyCEEKEXCFBKFZGJ-UHFFFAOYSA-N
XLogP1.62
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136967221) is 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is Cc1nc(C2SCCSC2C)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is CEEKEXCFBKFZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-6-8(5-9(15)16)12(17)14-11(13-6)10-7(2)18-3-4-19-10/h7,10H,3-5H2,1-2H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 300.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136967221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).