2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine

C32H36N2S — CID 59607272

IUPAC2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine
SMILESCc1cccc(CCc2ccc(-c3ccnc(Cc4cccc(CC5CCC(C)CC5)c4)n3)s2)c1
InChIInChI=1S/C32H36N2S/c1-23-9-11-26(12-10-23)20-27-7-4-8-28(21-27)22-32-33-18-17-30(34-32)31-16-15-29(35-31)14-13-25-6-3-5-24(2)19-25/h3-8,15-19,21,23,26H,9-14,20,22H2,1-2H3
InChIKeyVTYFGMKBBUNZFU-UHFFFAOYSA-N
MW480.72 g/mol
LogP8.26
Rot. Bonds8

About 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine

2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine (PubChem CID 59607272) has the molecular formula C32H36N2S and a molecular weight of 480.72 g/mol. Its IUPAC name is 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine
PubChem CID59607272
Molecular FormulaC32H36N2S
Molecular Weight480.72 g/mol
Exact Mass480.26
IUPAC Name2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine
SMILESCc1cccc(CCc2ccc(-c3ccnc(Cc4cccc(CC5CCC(C)CC5)c4)n3)s2)c1
InChIInChI=1S/C32H36N2S/c1-23-9-11-26(12-10-23)20-27-7-4-8-28(21-27)22-32-33-18-17-30(34-32)31-16-15-29(35-31)14-13-25-6-3-5-24(2)19-25/h3-8,15-19,21,23,26H,9-14,20,22H2,1-2H3
InChIKeyVTYFGMKBBUNZFU-UHFFFAOYSA-N
XLogP8.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine?
The IUPAC name of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine (CID 59607272) is 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine.
What is the SMILES notation for 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine?
The canonical SMILES for 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine is Cc1cccc(CCc2ccc(-c3ccnc(Cc4cccc(CC5CCC(C)CC5)c4)n3)s2)c1.
What is the InChIKey of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine?
The InChIKey is VTYFGMKBBUNZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2S/c1-23-9-11-26(12-10-23)20-27-7-4-8-28(21-27)22-32-33-18-17-30(34-32)31-16-15-29(35-31)14-13-25-6-3-5-24(2)19-25/h3-8,15-19,21,23,26H,9-14,20,22H2,1-2H3.
What are the key properties of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine?
2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine has a molecular weight of 480.72 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-[2-(3-methylphenyl)ethyl]thiophen-2-yl]pyrimidine is sourced from PubChem (CID 59607272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).