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

C12H18N2O3S — CID 55133522

IUPAC2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(C)CCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9(2)4-3-6-14-7-5-10(15)13-12(14)18-8-11(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyJWNYTIKNKIGRBM-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.86
Rot. Bonds7

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

2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 55133522) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID55133522
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(C)CCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9(2)4-3-6-14-7-5-10(15)13-12(14)18-8-11(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyJWNYTIKNKIGRBM-UHFFFAOYSA-N
XLogP1.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 55133522) is 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC(C)CCCn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is JWNYTIKNKIGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(2)4-3-6-14-7-5-10(15)13-12(14)18-8-11(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylpentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 55133522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).