2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide

C36H31BrFN3O4 — CID 59346698

IUPAC2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide
SMILESCn1c(C(Cc2ccccc2)c2ccc(Br)cc2)nc(C(=O)NCC(=O)Cc2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C36H31BrFN3O4/c1-41-34(31(21-24-8-4-2-5-9-24)27-14-16-28(37)17-15-27)40-32(33(36(41)44)45-23-26-10-6-3-7-11-26)35(43)39-22-30(42)20-25-12-18-29(38)19-13-25/h2-19,31H,20-23H2,1H3,(H,39,43)
InChIKeyAXOXDSLFEZPLRL-UHFFFAOYSA-N
MW668.56 g/mol
LogP6.18
Rot. Bonds12

About 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide

2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide (PubChem CID 59346698) has the molecular formula C36H31BrFN3O4 and a molecular weight of 668.56 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide
PubChem CID59346698
Molecular FormulaC36H31BrFN3O4
Molecular Weight668.56 g/mol
Exact Mass667.15
IUPAC Name2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide
SMILESCn1c(C(Cc2ccccc2)c2ccc(Br)cc2)nc(C(=O)NCC(=O)Cc2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C36H31BrFN3O4/c1-41-34(31(21-24-8-4-2-5-9-24)27-14-16-28(37)17-15-27)40-32(33(36(41)44)45-23-26-10-6-3-7-11-26)35(43)39-22-30(42)20-25-12-18-29(38)19-13-25/h2-19,31H,20-23H2,1H3,(H,39,43)
InChIKeyAXOXDSLFEZPLRL-UHFFFAOYSA-N
XLogP6.18
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide (CID 59346698) is 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide is Cn1c(C(Cc2ccccc2)c2ccc(Br)cc2)nc(C(=O)NCC(=O)Cc2ccc(F)cc2)c(OCc2ccccc2)c1=O.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide?
The InChIKey is AXOXDSLFEZPLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BrFN3O4/c1-41-34(31(21-24-8-4-2-5-9-24)27-14-16-28(37)17-15-27)40-32(33(36(41)44)45-23-26-10-6-3-7-11-26)35(43)39-22-30(42)20-25-12-18-29(38)19-13-25/h2-19,31H,20-23H2,1H3,(H,39,43).
What are the key properties of 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide?
2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide has a molecular weight of 668.56 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-phenylethyl]-N-[3-(4-fluorophenyl)-2-oxopropyl]-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 59346698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).