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

C13H16N2O3S — CID 62403816

IUPAC2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C(C1CC1)C1CC1
InChIInChI=1S/C13H16N2O3S/c16-10-5-6-15(13(14-10)19-7-11(17)18)12(8-1-2-8)9-3-4-9/h5-6,8-9,12H,1-4,7H2,(H,17,18)
InChIKeySJFYWABEKLAXII-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.78
Rot. Bonds6

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

2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62403816) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62403816
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc(=O)ccn1C(C1CC1)C1CC1
InChIInChI=1S/C13H16N2O3S/c16-10-5-6-15(13(14-10)19-7-11(17)18)12(8-1-2-8)9-3-4-9/h5-6,8-9,12H,1-4,7H2,(H,17,18)
InChIKeySJFYWABEKLAXII-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-cyclohexylpropyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62407401
2-(4-oxo-1-pentan-2-ylpyrimidin-2-yl)sulfanylacetic acid
CID 62403638
2-[1-(4-methoxybutan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 64604729
2-[1-[1-(3-fluorophenyl)ethyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62405048
2-[1-(1-morpholin-4-ylpropan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404524
2-[1-(2,6-dimethylpiperidin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 83025366
2-[1-[(4-methylcyclohexyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 63243473
2-[4-oxo-1-(1-thiophen-2-ylpropan-2-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 63292054
2-[1-(1-cyclopropylpyrrolidin-3-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402761
2-[1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62403101
2-[1-(dicyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 61482773
2-[1-(2-methoxycyclopentyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62402392

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62403816) is 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is O=C(O)CSc1nc(=O)ccn1C(C1CC1)C1CC1.
What is the InChIKey of 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is SJFYWABEKLAXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-10-5-6-15(13(14-10)19-7-11(17)18)12(8-1-2-8)9-3-4-9/h5-6,8-9,12H,1-4,7H2,(H,17,18).
What are the key properties of 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 280.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dicyclopropylmethyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62403816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).