N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C16H17ClFN3O3S — CID 135543448

IUPACN-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc(O)cc1=O
InChIInChI=1S/C16H17ClFN3O3S/c1-9(2)7-21-15(24)6-13(22)20-16(21)25-8-14(23)19-12-4-3-10(17)5-11(12)18/h3-6,9,22H,7-8H2,1-2H3,(H,19,23)
InChIKeyBUSWEDVVRBLYFI-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.13
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135543448) has the molecular formula C16H17ClFN3O3S and a molecular weight of 385.85 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135543448
Molecular FormulaC16H17ClFN3O3S
Molecular Weight385.85 g/mol
Exact Mass385.07
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc(O)cc1=O
InChIInChI=1S/C16H17ClFN3O3S/c1-9(2)7-21-15(24)6-13(22)20-16(21)25-8-14(23)19-12-4-3-10(17)5-11(12)18/h3-6,9,22H,7-8H2,1-2H3,(H,19,23)
InChIKeyBUSWEDVVRBLYFI-UHFFFAOYSA-N
XLogP3.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135543448) is N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc(O)cc1=O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BUSWEDVVRBLYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3S/c1-9(2)7-21-15(24)6-13(22)20-16(21)25-8-14(23)19-12-4-3-10(17)5-11(12)18/h3-6,9,22H,7-8H2,1-2H3,(H,19,23).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 385.85 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135543448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).