1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

C31H28N2O2S — CID 59607532

IUPAC1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCc1ccccc1COc1ccccc1-c1ccc(-c2ccnc(Cc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C31H28N2O2S/c1-21-8-3-4-10-25(21)20-35-28-13-6-5-12-26(28)29-14-15-30(36-29)27-16-17-32-31(33-27)19-23-9-7-11-24(18-23)22(2)34/h3-18,22,34H,19-20H2,1-2H3
InChIKeyLJVDMGYANHWEDB-UHFFFAOYSA-N
MW492.64 g/mol
LogP7.40
Rot. Bonds8

About 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 59607532) has the molecular formula C31H28N2O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID59607532
Molecular FormulaC31H28N2O2S
Molecular Weight492.64 g/mol
Exact Mass492.19
IUPAC Name1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCc1ccccc1COc1ccccc1-c1ccc(-c2ccnc(Cc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C31H28N2O2S/c1-21-8-3-4-10-25(21)20-35-28-13-6-5-12-26(28)29-14-15-30(36-29)27-16-17-32-31(33-27)19-23-9-7-11-24(18-23)22(2)34/h3-18,22,34H,19-20H2,1-2H3
InChIKeyLJVDMGYANHWEDB-UHFFFAOYSA-N
XLogP7.40
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 59607532) is 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is Cc1ccccc1COc1ccccc1-c1ccc(-c2ccnc(Cc3cccc(C(C)O)c3)n2)s1.
What is the InChIKey of 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is LJVDMGYANHWEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2S/c1-21-8-3-4-10-25(21)20-35-28-13-6-5-12-26(28)29-14-15-30(36-29)27-16-17-32-31(33-27)19-23-9-7-11-24(18-23)22(2)34/h3-18,22,34H,19-20H2,1-2H3.
What are the key properties of 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 492.64 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-[2-[(2-methylphenyl)methoxy]phenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 59607532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).