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

C13H18N2O3S2 — CID 136989127

IUPAC2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCC1SCCSC1c1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H18N2O3S2/c1-3-9-11(20-5-4-19-9)12-14-7(2)8(6-10(16)17)13(18)15-12/h9,11H,3-6H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyIQVZTNBWRTXOKS-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.01
Rot. Bonds4

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

2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 136989127) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID136989127
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
SMILESCCC1SCCSC1c1nc(C)c(CC(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H18N2O3S2/c1-3-9-11(20-5-4-19-9)12-14-7(2)8(6-10(16)17)13(18)15-12/h9,11H,3-6H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKeyIQVZTNBWRTXOKS-UHFFFAOYSA-N
XLogP2.01
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid (CID 136989127) is 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is CCC1SCCSC1c1nc(C)c(CC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is IQVZTNBWRTXOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-3-9-11(20-5-4-19-9)12-14-7(2)8(6-10(16)17)13(18)15-12/h9,11H,3-6H2,1-2H3,(H,16,17)(H,14,15,18).
What are the key properties of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid?
2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 314.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 136989127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).