4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate

C64H86N12O6+2 — CID 87375987

IUPAC4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate
SMILESCCCc1cc(N2CC[N+](CCCCn3ccc(-c4ccc(C)cc4)nc3=O)(OC(=O)/C=C/C(=O)O[N+]3(CCCCn4ccc(-c5ccccc5C)nc4=O)CCN(c4cc(CCC)nc(C(C)(C)C)n4)CC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C64H86N12O6/c1-11-19-50-45-55(69-59(65-50)63(5,6)7)71-35-41-75(42-36-71,39-17-15-31-73-33-29-53(67-61(73)79)49-25-23-47(3)24-26-49)81-57(77)27-28-58(78)82-76(40-18-16-32-74-34-30-54(68-62(74)80)52-22-14-13-21-48(52)4)43-37-72(38-44-76)56-46-51(20-12-2)66-60(70-56)64(8,9)10/h13-14,21-30,33-34,45-46H,11-12,15-20,31-32,35-44H2,1-10H3/q+2/b28-27+
InChIKeyBTPWKZAWAPIQAE-BYYHNAKLSA-N
MW1119.47 g/mol
LogP9.24
Rot. Bonds22

About 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate

4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate (PubChem CID 87375987) has the molecular formula C64H86N12O6+2 and a molecular weight of 1119.47 g/mol. Its IUPAC name is 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate
PubChem CID87375987
Molecular FormulaC64H86N12O6+2
Molecular Weight1119.47 g/mol
Exact Mass1118.68
IUPAC Name4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate
SMILESCCCc1cc(N2CC[N+](CCCCn3ccc(-c4ccc(C)cc4)nc3=O)(OC(=O)/C=C/C(=O)O[N+]3(CCCCn4ccc(-c5ccccc5C)nc4=O)CCN(c4cc(CCC)nc(C(C)(C)C)n4)CC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C64H86N12O6/c1-11-19-50-45-55(69-59(65-50)63(5,6)7)71-35-41-75(42-36-71,39-17-15-31-73-33-29-53(67-61(73)79)49-25-23-47(3)24-26-49)81-57(77)27-28-58(78)82-76(40-18-16-32-74-34-30-54(68-62(74)80)52-22-14-13-21-48(52)4)43-37-72(38-44-76)56-46-51(20-12-2)66-60(70-56)64(8,9)10/h13-14,21-30,33-34,45-46H,11-12,15-20,31-32,35-44H2,1-10H3/q+2/b28-27+
InChIKeyBTPWKZAWAPIQAE-BYYHNAKLSA-N
XLogP9.24
TPSA180.42 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.47
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-(3-fluorophenyl)pyrimidin-2-one)
CID 173066727
1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-hydroxypyridin-2-one
CID 67242516
1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pentyl]pyrimidine-2,4-dione
CID 67375340
(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
CID 173067012
but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
CID 173067014
2-tert-butyl-4-[4-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazin-1-yl]-6-propylpyrimidine;hydrochloride
CID 66673996
but-2-enedioic acid;2-tert-butyl-4-[4-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazin-1-yl]-6-propylpyrimidine
CID 66673891
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 84589613
bis[2-[3-[4-(2-tert-butyl-6-cyclopropylpyrimidin-4-yl)piperazin-1-yl]propylsulfanyl]pyrimidin-4-yl] (E)-but-2-enedioate
CID 87663799
2-(4-hydroxypiperidin-1-yl)-6-propylpyridine-4-carboxylic acid
CID 113380086
1-[4-[6-(2-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121060009
[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133400610

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate?
The IUPAC name of 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate (CID 87375987) is 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate is CCCc1cc(N2CC[N+](CCCCn3ccc(-c4ccc(C)cc4)nc3=O)(OC(=O)/C=C/C(=O)O[N+]3(CCCCn4ccc(-c5ccccc5C)nc4=O)CCN(c4cc(CCC)nc(C(C)(C)C)n4)CC3)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate?
The InChIKey is BTPWKZAWAPIQAE-BYYHNAKLSA-N. The full InChI is InChI=1S/C64H86N12O6/c1-11-19-50-45-55(69-59(65-50)63(5,6)7)71-35-41-75(42-36-71,39-17-15-31-73-33-29-53(67-61(73)79)49-25-23-47(3)24-26-49)81-57(77)27-28-58(78)82-76(40-18-16-32-74-34-30-54(68-62(74)80)52-22-14-13-21-48(52)4)43-37-72(38-44-76)56-46-51(20-12-2)66-60(70-56)64(8,9)10/h13-14,21-30,33-34,45-46H,11-12,15-20,31-32,35-44H2,1-10H3/q+2/b28-27+.
What are the key properties of 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate?
4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate has a molecular weight of 1119.47 g/mol, XLogP of 9.24, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(2-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] 1-O-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)-1-[4-[4-(4-methylphenyl)-2-oxopyrimidin-1-yl]butyl]piperazin-1-ium-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 87375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).