1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione

C30H35N5O5 — CID 158531583

IUPAC1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC
InChIInChI=1S/C30H35N5O5/c1-38-27-9-7-22(19-28(27)39-2)26(36)8-10-29(37)34-13-11-33(12-14-34)25-6-4-3-5-24(25)23-20-31-30(32-21-23)35-15-17-40-18-16-35/h3-7,9,19-21H,8,10-18H2,1-2H3
InChIKeyULXBILDFMGNMHL-UHFFFAOYSA-N
MW545.64 g/mol
LogP3.31
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione (PubChem CID 158531583) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione
PubChem CID158531583
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Name1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC
InChIInChI=1S/C30H35N5O5/c1-38-27-9-7-22(19-28(27)39-2)26(36)8-10-29(37)34-13-11-33(12-14-34)25-6-4-3-5-24(25)23-20-31-30(32-21-23)35-15-17-40-18-16-35/h3-7,9,19-21H,8,10-18H2,1-2H3
InChIKeyULXBILDFMGNMHL-UHFFFAOYSA-N
XLogP3.31
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione (CID 158531583) is 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3-c3cnc(N4CCOCC4)nc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione?
The InChIKey is ULXBILDFMGNMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-38-27-9-7-22(19-28(27)39-2)26(36)8-10-29(37)34-13-11-33(12-14-34)25-6-4-3-5-24(25)23-20-31-30(32-21-23)35-15-17-40-18-16-35/h3-7,9,19-21H,8,10-18H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione has a molecular weight of 545.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[4-[2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 158531583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).