2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C12H16N2O4S — CID 62402392

IUPAC2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCOC1CCCC1n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H16N2O4S/c1-18-9-4-2-3-8(9)14-6-5-10(15)13-12(14)19-7-11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
InChIKeyXMMWZAYDAQJOFY-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.16
Rot. Bonds5

About 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62402392) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62402392
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCOC1CCCC1n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H16N2O4S/c1-18-9-4-2-3-8(9)14-6-5-10(15)13-12(14)19-7-11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
InChIKeyXMMWZAYDAQJOFY-UHFFFAOYSA-N
XLogP1.16
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62402392) is 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is COC1CCCC1n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is XMMWZAYDAQJOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-9-4-2-3-8(9)14-6-5-10(15)13-12(14)19-7-11(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 284.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62402392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).