2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine

C72H62N12S4 — CID 101233286

IUPAC2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine
SMILESCCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8ccccn8)n7)nc(-c7ccccc7)n6)n5)nc(-c5ccccc5)n4)n3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C72H62N12S4/c1-5-32-85-50-36-56(54-28-18-20-30-73-54)75-58(38-50)64-44-66(81-70(79-64)47-22-12-9-13-23-47)60-40-52(87-34-7-3)42-62(77-60)68-46-69(84-72(83-68)49-26-16-11-17-27-49)63-43-53(88-35-8-4)41-61(78-63)67-45-65(80-71(82-67)48-24-14-10-15-25-48)59-39-51(86-33-6-2)37-57(76-59)55-29-19-21-31-74-55/h9-31,36-46H,5-8,32-35H2,1-4H3
InChIKeyJMGZYYWWVYJHME-UHFFFAOYSA-N
MW1223.64 g/mol
LogP18.77
Rot. Bonds23

About 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine

2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine (PubChem CID 101233286) has the molecular formula C72H62N12S4 and a molecular weight of 1223.64 g/mol. Its IUPAC name is 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine
PubChem CID101233286
Molecular FormulaC72H62N12S4
Molecular Weight1223.64 g/mol
Exact Mass1222.41
IUPAC Name2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine
SMILESCCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8ccccn8)n7)nc(-c7ccccc7)n6)n5)nc(-c5ccccc5)n4)n3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C72H62N12S4/c1-5-32-85-50-36-56(54-28-18-20-30-73-54)75-58(38-50)64-44-66(81-70(79-64)47-22-12-9-13-23-47)60-40-52(87-34-7-3)42-62(77-60)68-46-69(84-72(83-68)49-26-16-11-17-27-49)63-43-53(88-35-8-4)41-61(78-63)67-45-65(80-71(82-67)48-24-14-10-15-25-48)59-39-51(86-33-6-2)37-57(76-59)55-29-19-21-31-74-55/h9-31,36-46H,5-8,32-35H2,1-4H3
InChIKeyJMGZYYWWVYJHME-UHFFFAOYSA-N
XLogP18.77
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.64
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

4-Pyridin-3-yl-2-pyridin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 3431450
N,N-dimethyl-2-[4-[2-pyridin-2-yl-6-(thiophen-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanamine
CID 127041886
6-(2-methylsulfanylphenyl)-4-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 155517886
N,N-bis(pyridin-2-ylmethyl)-6-thiophen-3-ylpyrimidin-4-amine
CID 155532663
2,4-Bis(3'((2''-(dimethylamino)ethyl)thio)phenyl)pyrimidine
CID 148145
4,6-Bis[4-(2-piperidin-1-ylethylsulfanyl)phenyl]pyrimidine
CID 11071391
2-(4-Benzylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399353
4-(4-Methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-6-pyridin-4-ylpyrimidine
CID 44399382
2-(4-Methylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399455
B3PyMPM
CID 58556437
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-methylpyrimidine
CID 67967165
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-phenylpyrimidine
CID 89441393

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine?
The IUPAC name of 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine (CID 101233286) is 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine is CCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8ccccn8)n7)nc(-c7ccccc7)n6)n5)nc(-c5ccccc5)n4)n3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine?
The InChIKey is JMGZYYWWVYJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62N12S4/c1-5-32-85-50-36-56(54-28-18-20-30-73-54)75-58(38-50)64-44-66(81-70(79-64)47-22-12-9-13-23-47)60-40-52(87-34-7-3)42-62(77-60)68-46-69(84-72(83-68)49-26-16-11-17-27-49)63-43-53(88-35-8-4)41-61(78-63)67-45-65(80-71(82-67)48-24-14-10-15-25-48)59-39-51(86-33-6-2)37-57(76-59)55-29-19-21-31-74-55/h9-31,36-46H,5-8,32-35H2,1-4H3.
What are the key properties of 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine?
2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine has a molecular weight of 1223.64 g/mol, XLogP of 18.77, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine is sourced from PubChem (CID 101233286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).