ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate

C21H26F3N3O7S — CID 142901895

IUPACethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc(N2CCOCC2)nc1-c1cccc(OC)c1
InChIInChI=1S/C19H20F3N3O7S.C2H6/c1-3-31-17(26)14-15(12-5-4-6-13(11-12)29-2)23-18(25-7-9-30-10-8-25)24-16(14)32-33(27,28)19(20,21)22;1-2/h4-6,11H,3,7-10H2,1-2H3;1-2H3
InChIKeyOXSLBJPSKVHNOV-UHFFFAOYSA-N
MW521.51 g/mol
LogP3.42
Rot. Bonds7

About ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate

ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate (PubChem CID 142901895) has the molecular formula C21H26F3N3O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
PubChem CID142901895
Molecular FormulaC21H26F3N3O7S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Nameethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc(N2CCOCC2)nc1-c1cccc(OC)c1
InChIInChI=1S/C19H20F3N3O7S.C2H6/c1-3-31-17(26)14-15(12-5-4-6-13(11-12)29-2)23-18(25-7-9-30-10-8-25)24-16(14)32-33(27,28)19(20,21)22;1-2/h4-6,11H,3,7-10H2,1-2H3;1-2H3
InChIKeyOXSLBJPSKVHNOV-UHFFFAOYSA-N
XLogP3.42
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate (CID 142901895) is ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate is CC.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)nc(N2CCOCC2)nc1-c1cccc(OC)c1.
What is the InChIKey of ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
The InChIKey is OXSLBJPSKVHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O7S.C2H6/c1-3-31-17(26)14-15(12-5-4-6-13(11-12)29-2)23-18(25-7-9-30-10-8-25)24-16(14)32-33(27,28)19(20,21)22;1-2/h4-6,11H,3,7-10H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate?
ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate has a molecular weight of 521.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(3-methoxyphenyl)-2-morpholin-4-yl-6-(trifluoromethylsulfonyloxy)pyrimidine-5-carboxylate is sourced from PubChem (CID 142901895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).