[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

C19H19ClFN3O5 — CID 159706817

IUPAC[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H19ClFN3O5/c1-10-5-17(26)24(18(27)23(10)4)16-6-12(13(20)7-14(16)21)15-8-19(3,29-22-15)9-28-11(2)25/h5-7H,8-9H2,1-4H3
InChIKeyQTPULQPLCWAZKV-UHFFFAOYSA-N
MW423.83 g/mol
LogP2.08
Rot. Bonds4

About [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (PubChem CID 159706817) has the molecular formula C19H19ClFN3O5 and a molecular weight of 423.83 g/mol. Its IUPAC name is [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
PubChem CID159706817
Molecular FormulaC19H19ClFN3O5
Molecular Weight423.83 g/mol
Exact Mass423.10
IUPAC Name[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H19ClFN3O5/c1-10-5-17(26)24(18(27)23(10)4)16-6-12(13(20)7-14(16)21)15-8-19(3,29-22-15)9-28-11(2)25/h5-7H,8-9H2,1-4H3
InChIKeyQTPULQPLCWAZKV-UHFFFAOYSA-N
XLogP2.08
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The IUPAC name of [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (CID 159706817) is [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The canonical SMILES for [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The InChIKey is QTPULQPLCWAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O5/c1-10-5-17(26)24(18(27)23(10)4)16-6-12(13(20)7-14(16)21)15-8-19(3,29-22-15)9-28-11(2)25/h5-7H,8-9H2,1-4H3.
What are the key properties of [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
[3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate has a molecular weight of 423.83 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 159706817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).