ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

C27H28FN7O2 — CID 166611298

IUPACethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)cc4)nn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H28FN7O2/c1-3-37-26(36)24-19(2)29-27(30-25(24)20-7-5-4-6-8-20)34-15-13-33(14-16-34)17-22-18-35(32-31-22)23-11-9-21(28)10-12-23/h4-12,18H,3,13-17H2,1-2H3
InChIKeyYZWQUMIBUPTBOT-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.67
Rot. Bonds7

About ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 166611298) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID166611298
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Nameethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)cc4)nn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H28FN7O2/c1-3-37-26(36)24-19(2)29-27(30-25(24)20-7-5-4-6-8-20)34-15-13-33(14-16-34)17-22-18-35(32-31-22)23-11-9-21(28)10-12-23/h4-12,18H,3,13-17H2,1-2H3
InChIKeyYZWQUMIBUPTBOT-UHFFFAOYSA-N
XLogP3.67
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 166611298) is ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)cc4)nn3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is YZWQUMIBUPTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-3-37-26(36)24-19(2)29-27(30-25(24)20-7-5-4-6-8-20)34-15-13-33(14-16-34)17-22-18-35(32-31-22)23-11-9-21(28)10-12-23/h4-12,18H,3,13-17H2,1-2H3.
What are the key properties of ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 166611298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).