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

C54H50N12S4 — CID 101233285

IUPAC4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine
SMILESCCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8ccccn8)n7)ncn6)n5)ncn4)n3)ncn2)c1
InChIInChI=1S/C54H50N12S4/c1-5-17-67-35-21-47(39-13-9-11-15-55-39)63-49(23-35)41-29-43(59-32-57-41)51-25-37(69-19-7-3)27-53(65-51)45-31-46(62-34-61-45)54-28-38(70-20-8-4)26-52(66-54)44-30-42(58-33-60-44)50-24-36(68-18-6-2)22-48(64-50)40-14-10-12-16-56-40/h9-16,21-34H,5-8,17-20H2,1-4H3
InChIKeyVPJUQCDSUAFVPL-UHFFFAOYSA-N
MW995.35 g/mol
LogP13.77
Rot. Bonds20

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

4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine (PubChem CID 101233285) has the molecular formula C54H50N12S4 and a molecular weight of 995.35 g/mol. Its IUPAC name is 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine
PubChem CID101233285
Molecular FormulaC54H50N12S4
Molecular Weight995.35 g/mol
Exact Mass994.32
IUPAC Name4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine
SMILESCCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8ccccn8)n7)ncn6)n5)ncn4)n3)ncn2)c1
InChIInChI=1S/C54H50N12S4/c1-5-17-67-35-21-47(39-13-9-11-15-55-39)63-49(23-35)41-29-43(59-32-57-41)51-25-37(69-19-7-3)27-53(65-51)45-31-46(62-34-61-45)54-28-38(70-20-8-4)26-52(66-54)44-30-42(58-33-60-44)50-24-36(68-18-6-2)22-48(64-50)40-14-10-12-16-56-40/h9-16,21-34H,5-8,17-20H2,1-4H3
InChIKeyVPJUQCDSUAFVPL-UHFFFAOYSA-N
XLogP13.77
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.35
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Launch Full Analysis

Related Compounds

2,4-Dipyridin-2-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 5061793
2,5-Bis(2-((2-(4-methylpiperazin-1-yl)ethyl)thio)-4-pyrimidinyl)thiophene
CID 452534
2-(4-Benzylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399353
2,6-Bis{2-(4-methyl)pyrimidylthiomethyl} pyridine
CID 60005956
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-4-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 71146475
4-ethyl-N-[5-[3-[4-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]-2-pyridinyl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 91027382
4-ethyl-N-[5-[4-[1-[4-ethyl-6-[[4-[5-[[4-[4-ethyl-6-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]pyridin-2-yl]pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-methylpiperazin-2-yl]phenyl]sulfanylpyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 91147331
5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine
CID 165006787
5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine
CID 167585813
5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine;5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)methyl]pyrimidin-4-amine;2-methyl-5-[(5-propan-2-yl-2-prop-1-en-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine
CID 167701299
Cobalt; 4-methylsulfanyl-2,6-bis(2-pyridyl)pyridine
CID 499421
4-Methylsulfanyl-2,6-bis(2-pyridyl)pyridine; nickel
CID 499422

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine?
The IUPAC name of 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine (CID 101233285) is 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine is CCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8ccccn8)n7)ncn6)n5)ncn4)n3)ncn2)c1.
What is the InChIKey of 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine?
The InChIKey is VPJUQCDSUAFVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N12S4/c1-5-17-67-35-21-47(39-13-9-11-15-55-39)63-49(23-35)41-29-43(59-32-57-41)51-25-37(69-19-7-3)27-53(65-51)45-31-46(62-34-61-45)54-28-38(70-20-8-4)26-52(66-54)44-30-42(58-33-60-44)50-24-36(68-18-6-2)22-48(64-50)40-14-10-12-16-56-40/h9-16,21-34H,5-8,17-20H2,1-4H3.
What are the key properties of 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine?
4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine has a molecular weight of 995.35 g/mol, XLogP of 13.77, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 101233285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).