2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid

C14H20N2O5S — CID 73452323

IUPAC2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
SMILESCCCCC(SC1=NC(=O)N=C(C)C1C(=O)OCC)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-4-6-7-9(12(17)18)22-11-10(13(19)21-5-2)8(3)15-14(20)16-11/h9-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyQDVMJKLBWQVYOX-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.54
Rot. Bonds7

About 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid

2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid (PubChem CID 73452323) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
PubChem CID73452323
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
SMILESCCCCC(SC1=NC(=O)N=C(C)C1C(=O)OCC)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-4-6-7-9(12(17)18)22-11-10(13(19)21-5-2)8(3)15-14(20)16-11/h9-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyQDVMJKLBWQVYOX-UHFFFAOYSA-N
XLogP2.54
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid (CID 73452323) is 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid is CCCCC(SC1=NC(=O)N=C(C)C1C(=O)OCC)C(=O)O.
What is the InChIKey of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid?
The InChIKey is QDVMJKLBWQVYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-4-6-7-9(12(17)18)22-11-10(13(19)21-5-2)8(3)15-14(20)16-11/h9-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid?
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 73452323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).