2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H19N3O3S — CID 114506005

IUPAC2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC1CN(C)CCC1n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H19N3O3S/c1-9-7-15(2)5-3-10(9)16-6-4-11(17)14-13(16)20-8-12(18)19/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,18,19)
InChIKeyAXQSQRJWPQCYRZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.93
Rot. Bonds4

About 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 114506005) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID114506005
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC1CN(C)CCC1n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H19N3O3S/c1-9-7-15(2)5-3-10(9)16-6-4-11(17)14-13(16)20-8-12(18)19/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,18,19)
InChIKeyAXQSQRJWPQCYRZ-UHFFFAOYSA-N
XLogP0.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403101
2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402392
2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402761
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[1-(2,6-dimethylpiperidin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 83025366
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403816
2-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
CID 61221455
2-[4-oxo-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 62844752
2-[1-[2-[cyclopentyl(methyl)amino]ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63315961
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62407401
2-[1-[3-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402584

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 114506005) is 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC1CN(C)CCC1n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is AXQSQRJWPQCYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-7-15(2)5-3-10(9)16-6-4-11(17)14-13(16)20-8-12(18)19/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dimethylpiperidin-4-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114506005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).