bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine

C88H92N12S8 — CID 158125681

IUPACbis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine
SMILESCCc1cc(C2C(c3ccccc3)C(c3cc(CC)nc(CC)n3)C2c2ccccc2)nc(CC)n1.CSc1cc(C2C(c3ccccc3)C(c3cc(SC)nc(SC)n3)C2c2ccccc2)nc(SC)n1.CSc1cc(C2C(c3ccccc3)C(c3cc(SC)nc(SC)n3)C2c2ccccc2)nc(SC)n1
InChIInChI=1S/C32H36N4.2C28H28N4S4/c1-5-23-19-25(35-27(7-3)33-23)31-29(21-15-11-9-12-16-21)32(30(31)22-17-13-10-14-18-22)26-20-24(6-2)34-28(8-4)36-26;2*1-33-21-15-19(29-27(31-21)35-3)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20-16-22(34-2)32-28(30-20)36-4/h9-20,29-32H,5-8H2,1-4H3;2*5-16,23-26H,1-4H3
InChIKeyFSDICVXNZJUXLT-UHFFFAOYSA-N
MW1574.32 g/mol
LogP22.17
Rot. Bonds24

About bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine

bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine (PubChem CID 158125681) has the molecular formula C88H92N12S8 and a molecular weight of 1574.32 g/mol. Its IUPAC name is bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine.

Molecular Properties

Compound Namebis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine
PubChem CID158125681
Molecular FormulaC88H92N12S8
Molecular Weight1574.32 g/mol
Exact Mass1572.53
IUPAC Namebis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine
SMILESCCc1cc(C2C(c3ccccc3)C(c3cc(CC)nc(CC)n3)C2c2ccccc2)nc(CC)n1.CSc1cc(C2C(c3ccccc3)C(c3cc(SC)nc(SC)n3)C2c2ccccc2)nc(SC)n1.CSc1cc(C2C(c3ccccc3)C(c3cc(SC)nc(SC)n3)C2c2ccccc2)nc(SC)n1
InChIInChI=1S/C32H36N4.2C28H28N4S4/c1-5-23-19-25(35-27(7-3)33-23)31-29(21-15-11-9-12-16-21)32(30(31)22-17-13-10-14-18-22)26-20-24(6-2)34-28(8-4)36-26;2*1-33-21-15-19(29-27(31-21)35-3)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20-16-22(34-2)32-28(30-20)36-4/h9-20,29-32H,5-8H2,1-4H3;2*5-16,23-26H,1-4H3
InChIKeyFSDICVXNZJUXLT-UHFFFAOYSA-N
XLogP22.17
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.32
LogP ≤ 522.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine with MolForge

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Related Compounds

4-ethyl-2,6-bis(methylsulfanyl)pyrimidine
CID 130708904
4-methylsulfanyl-6-[(2R,4R)-3-(2-methylsulfanyl-6-methylsulfonylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2-methylsulfonylpyrimidine
CID 134171699
6-ethyl-2-(2-phenylethyl)pyrimidin-4-amine
CID 62191554
4-(2-aminoethylsulfanyl)-6-[(2R,4R)-3-[6-(2-aminoethylsulfanyl)-2-(2-methylpropyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-N-propan-2-ylpyrimidin-2-amine
CID 157230856
6-[3-[2,6-bis(propylamino)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2-N,4-N-dipropylpyrimidine-2,4-diamine
CID 46871793
4-chloro-2,6-diethylpyrimidine
CID 43557605
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
2,4-diethyl-6-methylpyrimidine
CID 45080276
N-benzyl-6-chloro-2-ethylpyrimidin-4-amine
CID 80935618
4-ethyl-6-methoxy-2-methylsulfanylpyrimidine
CID 89008089
N-benzyl-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80932956
4-hexan-3-yl-2,6-bis(methylsulfanyl)pyrimidine
CID 134171694

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine?
The IUPAC name of bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine (CID 158125681) is bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine.
What is the SMILES notation for bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine?
The canonical SMILES for bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine is CCc1cc(C2C(c3ccccc3)C(c3cc(CC)nc(CC)n3)C2c2ccccc2)nc(CC)n1.CSc1cc(C2C(c3ccccc3)C(c3cc(SC)nc(SC)n3)C2c2ccccc2)nc(SC)n1.CSc1cc(C2C(c3ccccc3)C(c3cc(SC)nc(SC)n3)C2c2ccccc2)nc(SC)n1.
What is the InChIKey of bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine?
The InChIKey is FSDICVXNZJUXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4.2C28H28N4S4/c1-5-23-19-25(35-27(7-3)33-23)31-29(21-15-11-9-12-16-21)32(30(31)22-17-13-10-14-18-22)26-20-24(6-2)34-28(8-4)36-26;2*1-33-21-15-19(29-27(31-21)35-3)25-23(17-11-7-5-8-12-17)26(24(25)18-13-9-6-10-14-18)20-16-22(34-2)32-28(30-20)36-4/h9-20,29-32H,5-8H2,1-4H3;2*5-16,23-26H,1-4H3.
What are the key properties of bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine?
bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine has a molecular weight of 1574.32 g/mol, XLogP of 22.17, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-[2,6-bis(methylsulfanyl)pyrimidin-4-yl]-2,4-diphenylcyclobutyl]-2,6-bis(methylsulfanyl)pyrimidine);4-[3-(2,6-diethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-2,6-diethylpyrimidine is sourced from PubChem (CID 158125681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).