ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C20H21ClN4O5 — CID 170944492

IUPACethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2nnco2)c2ccccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C20H21ClN4O5/c1-5-29-20(27)15-16(28-4)19(26)25(3)17(23-15)11(2)14(18-24-22-10-30-18)12-8-6-7-9-13(12)21/h6-11,14H,5H2,1-4H3
InChIKeySVKGNHWJIVXDJZ-UHFFFAOYSA-N
MW432.86 g/mol
LogP2.94
Rot. Bonds7

About ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170944492) has the molecular formula C20H21ClN4O5 and a molecular weight of 432.86 g/mol. Its IUPAC name is ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170944492
Molecular FormulaC20H21ClN4O5
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Nameethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2nnco2)c2ccccc2Cl)n(C)c(=O)c1OC
InChIInChI=1S/C20H21ClN4O5/c1-5-29-20(27)15-16(28-4)19(26)25(3)17(23-15)11(2)14(18-24-22-10-30-18)12-8-6-7-9-13(12)21/h6-11,14H,5H2,1-4H3
InChIKeySVKGNHWJIVXDJZ-UHFFFAOYSA-N
XLogP2.94
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170944492) is ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)C(c2nnco2)c2ccccc2Cl)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is SVKGNHWJIVXDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5/c1-5-29-20(27)15-16(28-4)19(26)25(3)17(23-15)11(2)14(18-24-22-10-30-18)12-8-6-7-9-13(12)21/h6-11,14H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 432.86 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170944492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).