ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C19H19ClFN3O5 — CID 167685208

IUPACethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H19ClFN3O5/c1-5-28-17(26)19(3)9-14(22-29-19)11-7-15(13(21)8-12(11)20)24-16(25)6-10(2)23(4)18(24)27/h6-8H,5,9H2,1-4H3/t19-/m0/s1
InChIKeyKHROKZHNIMNQGX-IBGZPJMESA-N
MW423.83 g/mol
LogP2.08
Rot. Bonds4

About ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167685208) has the molecular formula C19H19ClFN3O5 and a molecular weight of 423.83 g/mol. Its IUPAC name is ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167685208
Molecular FormulaC19H19ClFN3O5
Molecular Weight423.83 g/mol
Exact Mass423.10
IUPAC Nameethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)[C@]1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H19ClFN3O5/c1-5-28-17(26)19(3)9-14(22-29-19)11-7-15(13(21)8-12(11)20)24-16(25)6-10(2)23(4)18(24)27/h6-8H,5,9H2,1-4H3/t19-/m0/s1
InChIKeyKHROKZHNIMNQGX-IBGZPJMESA-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 ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167685208) is ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)[C@]1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is KHROKZHNIMNQGX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19ClFN3O5/c1-5-28-17(26)19(3)9-14(22-29-19)11-7-15(13(21)8-12(11)20)24-16(25)6-10(2)23(4)18(24)27/h6-8H,5,9H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate 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 ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167685208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).