5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine

C26H26N4OS — CID 26274870

IUPAC5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C26H26N4OS/c1-31-22-5-2-4-21(16-22)24-17-28-26(20-7-11-27-12-8-20)29-25(24)19-9-13-30(14-10-19)18-23-6-3-15-32-23/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
InChIKeyCHWXQCMBIKWWEG-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.66
Rot. Bonds6

About 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine

5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine (PubChem CID 26274870) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
PubChem CID26274870
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C26H26N4OS/c1-31-22-5-2-4-21(16-22)24-17-28-26(20-7-11-27-12-8-20)29-25(24)19-9-13-30(14-10-19)18-23-6-3-15-32-23/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
InChIKeyCHWXQCMBIKWWEG-UHFFFAOYSA-N
XLogP5.66
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine?
The IUPAC name of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine (CID 26274870) is 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine?
The canonical SMILES for 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine?
The InChIKey is CHWXQCMBIKWWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-31-22-5-2-4-21(16-22)24-17-28-26(20-7-11-27-12-8-20)29-25(24)19-9-13-30(14-10-19)18-23-6-3-15-32-23/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine?
5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine has a molecular weight of 442.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine is sourced from PubChem (CID 26274870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).