ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

C27H27F2N7O2 — CID 166611307

IUPACethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)c(F)c4)nn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H27F2N7O2/c1-3-38-26(37)24-18(2)30-27(31-25(24)19-7-5-4-6-8-19)35-13-11-34(12-14-35)16-20-17-36(33-32-20)21-9-10-22(28)23(29)15-21/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyWDAOCEGDTYZTCR-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.81
Rot. Bonds7

About ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate

ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (PubChem CID 166611307) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
PubChem CID166611307
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Nameethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)c(F)c4)nn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H27F2N7O2/c1-3-38-26(37)24-18(2)30-27(31-25(24)19-7-5-4-6-8-19)35-13-11-34(12-14-35)16-20-17-36(33-32-20)21-9-10-22(28)23(29)15-21/h4-10,15,17H,3,11-14,16H2,1-2H3
InChIKeyWDAOCEGDTYZTCR-UHFFFAOYSA-N
XLogP3.81
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.81
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-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate (CID 166611307) is ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N2CCN(Cc3cn(-c4ccc(F)c(F)c4)nn3)CC2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
The InChIKey is WDAOCEGDTYZTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-3-38-26(37)24-18(2)30-27(31-25(24)19-7-5-4-6-8-19)35-13-11-34(12-14-35)16-20-17-36(33-32-20)21-9-10-22(28)23(29)15-21/h4-10,15,17H,3,11-14,16H2,1-2H3.
What are the key properties of ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate?
ethyl 2-[4-[[1-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 3.81, 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-(3,4-difluorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 166611307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).