1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone

C26H30N4O3 — CID 83279385

IUPAC1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(C)=O)CC2)c1Cc1cccc(OC)c1
InChIInChI=1S/C26H30N4O3/c1-19(31)29-12-14-30(15-13-29)26-23(17-20-8-7-11-22(16-20)33-3)24(18-32-2)27-25(28-26)21-9-5-4-6-10-21/h4-11,16H,12-15,17-18H2,1-3H3
InChIKeyGLGULXIXWMUVDR-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.56
Rot. Bonds7

About 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 83279385) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID83279385
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(C)=O)CC2)c1Cc1cccc(OC)c1
InChIInChI=1S/C26H30N4O3/c1-19(31)29-12-14-30(15-13-29)26-23(17-20-8-7-11-22(16-20)33-3)24(18-32-2)27-25(28-26)21-9-5-4-6-10-21/h4-11,16H,12-15,17-18H2,1-3H3
InChIKeyGLGULXIXWMUVDR-UHFFFAOYSA-N
XLogP3.56
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 83279385) is 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone is COCc1nc(-c2ccccc2)nc(N2CCN(C(C)=O)CC2)c1Cc1cccc(OC)c1.
What is the InChIKey of 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is GLGULXIXWMUVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19(31)29-12-14-30(15-13-29)26-23(17-20-8-7-11-22(16-20)33-3)24(18-32-2)27-25(28-26)21-9-5-4-6-10-21/h4-11,16H,12-15,17-18H2,1-3H3.
What are the key properties of 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 446.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 83279385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).