2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C13H18N2O5S — CID 81043399

IUPAC2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CC2CCCS2(=O)=O)c(C)c1CC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8-11(6-12(16)17)9(2)15(13(18)14-8)7-10-4-3-5-21(10,19)20/h10H,3-7H2,1-2H3,(H,16,17)
InChIKeyPAJQDJDDEZQHPL-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.06
Rot. Bonds4

About 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 81043399) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID81043399
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(CC2CCCS2(=O)=O)c(C)c1CC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8-11(6-12(16)17)9(2)15(13(18)14-8)7-10-4-3-5-21(10,19)20/h10H,3-7H2,1-2H3,(H,16,17)
InChIKeyPAJQDJDDEZQHPL-UHFFFAOYSA-N
XLogP0.06
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 81043399) is 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(CC2CCCS2(=O)=O)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is PAJQDJDDEZQHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-11(6-12(16)17)9(2)15(13(18)14-8)7-10-4-3-5-21(10,19)20/h10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 81043399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).