2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine

C26H19FN4S2 — CID 91245943

IUPAC2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine
SMILESCc1ccc(Sc2ccc(F)cc2)c(-c2ncnc3nc(SCc4ccccc4)ncc23)c1
InChIInChI=1S/C26H19FN4S2/c1-17-7-12-23(33-20-10-8-19(27)9-11-20)21(13-17)24-22-14-28-26(31-25(22)30-16-29-24)32-15-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3
InChIKeyJUEMOPZIJJSAQF-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.98
Rot. Bonds6

About 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine

2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine (PubChem CID 91245943) has the molecular formula C26H19FN4S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine
PubChem CID91245943
Molecular FormulaC26H19FN4S2
Molecular Weight470.60 g/mol
Exact Mass470.10
IUPAC Name2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine
SMILESCc1ccc(Sc2ccc(F)cc2)c(-c2ncnc3nc(SCc4ccccc4)ncc23)c1
InChIInChI=1S/C26H19FN4S2/c1-17-7-12-23(33-20-10-8-19(27)9-11-20)21(13-17)24-22-14-28-26(31-25(22)30-16-29-24)32-15-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3
InChIKeyJUEMOPZIJJSAQF-UHFFFAOYSA-N
XLogP6.98
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrido(2,3-d)pyrimidine-2,4-diamine, 5-methyl-6-(((4-methylphenyl)thio)methyl)-
CID 464980
methyl 9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl sulfide
CID 1488852
9-fluoro-2-methyl-5H-thiochromeno[4,3-d]pyrimidine
CID 2741245
2-(2-(Methylsulfinyl)benzylthio)-5-(4-fluorophenyl)-4-(pyridin-4-yl)pyrimidine
CID 10094511
5-(4-Fluorophenyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10873486
5-(4-Fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-4-pyridin-4-ylpyrimidine
CID 10873777
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 17559472
N-[3-fluoro-4-(2-methylsulfanylphenyl)phenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789680
2-phenyl-5H-thiochromeno[4,3-d]pyrimidine
CID 122193529
4-(4-Fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-5-pyridin-4-ylpyrimidine
CID 10961075
5-(4-Fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-4-pyridin-3-ylpyrimidine
CID 10972138
4-fluorobenzyl 9-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-yl sulfide
CID 1488854

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine?
The IUPAC name of 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine (CID 91245943) is 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine?
The canonical SMILES for 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine is Cc1ccc(Sc2ccc(F)cc2)c(-c2ncnc3nc(SCc4ccccc4)ncc23)c1.
What is the InChIKey of 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine?
The InChIKey is JUEMOPZIJJSAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4S2/c1-17-7-12-23(33-20-10-8-19(27)9-11-20)21(13-17)24-22-14-28-26(31-25(22)30-16-29-24)32-15-18-5-3-2-4-6-18/h2-14,16H,15H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine?
2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine has a molecular weight of 470.60 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine is sourced from PubChem (CID 91245943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).