ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate

C22H21FN2O2 — CID 14460145

IUPACethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C22H21FN2O2/c1-4-27-22(26)18-19(14(2)3)24-21(16-8-6-5-7-9-16)25-20(18)15-10-12-17(23)13-11-15/h5-14H,4H2,1-3H3
InChIKeyPKYAJIKGVYYYLK-UHFFFAOYSA-N
MW364.42 g/mol
LogP5.25
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 14460145) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID14460145
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Nameethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C22H21FN2O2/c1-4-27-22(26)18-19(14(2)3)24-21(16-8-6-5-7-9-16)25-20(18)15-10-12-17(23)13-11-15/h5-14H,4H2,1-3H3
InChIKeyPKYAJIKGVYYYLK-UHFFFAOYSA-N
XLogP5.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 14460145) is ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)nc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is PKYAJIKGVYYYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-4-27-22(26)18-19(14(2)3)24-21(16-8-6-5-7-9-16)25-20(18)15-10-12-17(23)13-11-15/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 14460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).