ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate

C19H18ClFN4O3 — CID 59384662

IUPACethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cnc(N(C)C)nc2)oc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN4O3/c1-4-27-16(26)8-15-17(11-5-6-13(20)14(21)7-11)28-18(24-15)12-9-22-19(23-10-12)25(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyHGVYGTZDVYAOMZ-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.76
Rot. Bonds6

About ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate

ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate (PubChem CID 59384662) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate
PubChem CID59384662
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Nameethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cnc(N(C)C)nc2)oc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN4O3/c1-4-27-16(26)8-15-17(11-5-6-13(20)14(21)7-11)28-18(24-15)12-9-22-19(23-10-12)25(2)3/h5-7,9-10H,4,8H2,1-3H3
InChIKeyHGVYGTZDVYAOMZ-UHFFFAOYSA-N
XLogP3.76
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate (CID 59384662) is ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate is CCOC(=O)Cc1nc(-c2cnc(N(C)C)nc2)oc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate?
The InChIKey is HGVYGTZDVYAOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c1-4-27-16(26)8-15-17(11-5-6-13(20)14(21)7-11)28-18(24-15)12-9-22-19(23-10-12)25(2)3/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate?
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate has a molecular weight of 404.83 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 59384662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).