N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide

C16H18FN3O3S — CID 135449212

IUPACN-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)19-13(22)9-24-15-18-12(21)8-14(23)20(15)11-7-5-4-6-10(11)17/h4-8,21H,9H2,1-3H3,(H,19,22)
InChIKeyDDEFISLCFAPDQG-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.08
Rot. Bonds4

About N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide

N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135449212) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135449212
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F
InChIInChI=1S/C16H18FN3O3S/c1-16(2,3)19-13(22)9-24-15-18-12(21)8-14(23)20(15)11-7-5-4-6-10(11)17/h4-8,21H,9H2,1-3H3,(H,19,22)
InChIKeyDDEFISLCFAPDQG-UHFFFAOYSA-N
XLogP2.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135449212) is N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide is CC(C)(C)NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1F.
What is the InChIKey of N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is DDEFISLCFAPDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-16(2,3)19-13(22)9-24-15-18-12(21)8-14(23)20(15)11-7-5-4-6-10(11)17/h4-8,21H,9H2,1-3H3,(H,19,22).
What are the key properties of N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 351.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-(2-fluorophenyl)-4-hydroxy-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135449212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).