2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

C83H86N6O2S3 — CID 158195615

IUPAC2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cccc(Cc2nccc(-c3ccc(CCc4ccccc4)s3)n2)c1.CC1CCC(Cc2cccc(Cc3nccc(-c4ccc(CCc5ccccc5)s4)n3)c2)CC1.Cc1ccc(CCCc2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)cc1
InChIInChI=1S/C31H34N2S.C27H28N2OS.C25H24N2OS/c1-23-10-12-25(13-11-23)20-26-8-5-9-27(21-26)22-31-32-19-18-29(33-31)30-17-16-28(34-30)15-14-24-6-3-2-4-7-24;1-19-9-11-21(12-10-19)5-4-8-24-13-14-26(31-24)25-15-16-28-27(29-25)18-22-6-3-7-23(17-22)20(2)30;1-18(28)21-9-5-8-20(16-21)17-25-26-15-14-23(27-25)24-13-12-22(29-24)11-10-19-6-3-2-4-7-19/h2-9,16-19,21,23,25H,10-15,20,22H2,1H3;3,6-7,9-17,20,30H,4-5,8,18H2,1-2H3;2-9,12-16,18,28H,10-11,17H2,1H3
InChIKeyGAHNZDNIDIJBQP-UHFFFAOYSA-N
MW1295.84 g/mol
LogP19.92
Rot. Bonds23

About 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 158195615) has the molecular formula C83H86N6O2S3 and a molecular weight of 1295.84 g/mol. Its IUPAC name is 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID158195615
Molecular FormulaC83H86N6O2S3
Molecular Weight1295.84 g/mol
Exact Mass1294.60
IUPAC Name2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cccc(Cc2nccc(-c3ccc(CCc4ccccc4)s3)n2)c1.CC1CCC(Cc2cccc(Cc3nccc(-c4ccc(CCc5ccccc5)s4)n3)c2)CC1.Cc1ccc(CCCc2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)cc1
InChIInChI=1S/C31H34N2S.C27H28N2OS.C25H24N2OS/c1-23-10-12-25(13-11-23)20-26-8-5-9-27(21-26)22-31-32-19-18-29(33-31)30-17-16-28(34-30)15-14-24-6-3-2-4-7-24;1-19-9-11-21(12-10-19)5-4-8-24-13-14-26(31-24)25-15-16-28-27(29-25)18-22-6-3-7-23(17-22)20(2)30;1-18(28)21-9-5-8-20(16-21)17-25-26-15-14-23(27-25)24-13-12-22(29-24)11-10-19-6-3-2-4-7-19/h2-9,16-19,21,23,25H,10-15,20,22H2,1H3;3,6-7,9-17,20,30H,4-5,8,18H2,1-2H3;2-9,12-16,18,28H,10-11,17H2,1H3
InChIKeyGAHNZDNIDIJBQP-UHFFFAOYSA-N
XLogP19.92
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.84
LogP ≤ 519.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 158195615) is 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is CC(O)c1cccc(Cc2nccc(-c3ccc(CCc4ccccc4)s3)n2)c1.CC1CCC(Cc2cccc(Cc3nccc(-c4ccc(CCc5ccccc5)s4)n3)c2)CC1.Cc1ccc(CCCc2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)cc1.
What is the InChIKey of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is GAHNZDNIDIJBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2S.C27H28N2OS.C25H24N2OS/c1-23-10-12-25(13-11-23)20-26-8-5-9-27(21-26)22-31-32-19-18-29(33-31)30-17-16-28(34-30)15-14-24-6-3-2-4-7-24;1-19-9-11-21(12-10-19)5-4-8-24-13-14-26(31-24)25-15-16-28-27(29-25)18-22-6-3-7-23(17-22)20(2)30;1-18(28)21-9-5-8-20(16-21)17-25-26-15-14-23(27-25)24-13-12-22(29-24)11-10-19-6-3-2-4-7-19/h2-9,16-19,21,23,25H,10-15,20,22H2,1H3;3,6-7,9-17,20,30H,4-5,8,18H2,1-2H3;2-9,12-16,18,28H,10-11,17H2,1H3.
What are the key properties of 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 1295.84 g/mol, XLogP of 19.92, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidine;1-[3-[[4-[5-[3-(4-methylphenyl)propyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol;1-[3-[[4-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 158195615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).