3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide

C26H29N5O5 — CID 59564619

IUPAC3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ncc(-c2ccccc2N2CCN(C(=O)CNC(=O)c3ccc(OC)c(OC)c3)CC2)cn1
InChIInChI=1S/C26H29N5O5/c1-34-22-9-8-18(14-23(22)35-2)25(33)27-17-24(32)31-12-10-30(11-13-31)21-7-5-4-6-20(21)19-15-28-26(36-3)29-16-19/h4-9,14-16H,10-13,17H2,1-3H3,(H,27,33)
InChIKeyTUYDLERUILVXGS-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.25
Rot. Bonds8

About 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide

3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 59564619) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID59564619
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1ncc(-c2ccccc2N2CCN(C(=O)CNC(=O)c3ccc(OC)c(OC)c3)CC2)cn1
InChIInChI=1S/C26H29N5O5/c1-34-22-9-8-18(14-23(22)35-2)25(33)27-17-24(32)31-12-10-30(11-13-31)21-7-5-4-6-20(21)19-15-28-26(36-3)29-16-19/h4-9,14-16H,10-13,17H2,1-3H3,(H,27,33)
InChIKeyTUYDLERUILVXGS-UHFFFAOYSA-N
XLogP2.25
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 59564619) is 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide is COc1ncc(-c2ccccc2N2CCN(C(=O)CNC(=O)c3ccc(OC)c(OC)c3)CC2)cn1.
What is the InChIKey of 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is TUYDLERUILVXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-34-22-9-8-18(14-23(22)35-2)25(33)27-17-24(32)31-12-10-30(11-13-31)21-7-5-4-6-20(21)19-15-28-26(36-3)29-16-19/h4-9,14-16H,10-13,17H2,1-3H3,(H,27,33).
What are the key properties of 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide?
3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59564619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).