1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

C25H28N4O4 — CID 93340696

IUPAC1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESCOc1ccccc1Oc1cc(N2CCN(C(=O)COCc3ccccc3)[C@H](C)C2)ncn1
InChIInChI=1S/C25H28N4O4/c1-19-15-28(12-13-29(19)25(30)17-32-16-20-8-4-3-5-9-20)23-14-24(27-18-26-23)33-22-11-7-6-10-21(22)31-2/h3-11,14,18-19H,12-13,15-17H2,1-2H3/t19-/m1/s1
InChIKeyZATGESHOFRPGQF-LJQANCHMSA-N
MW448.52 g/mol
LogP3.53
Rot. Bonds8

About 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone

1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 93340696) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID93340696
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
SMILESCOc1ccccc1Oc1cc(N2CCN(C(=O)COCc3ccccc3)[C@H](C)C2)ncn1
InChIInChI=1S/C25H28N4O4/c1-19-15-28(12-13-29(19)25(30)17-32-16-20-8-4-3-5-9-20)23-14-24(27-18-26-23)33-22-11-7-6-10-21(22)31-2/h3-11,14,18-19H,12-13,15-17H2,1-2H3/t19-/m1/s1
InChIKeyZATGESHOFRPGQF-LJQANCHMSA-N
XLogP3.53
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone (CID 93340696) is 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is COc1ccccc1Oc1cc(N2CCN(C(=O)COCc3ccccc3)[C@H](C)C2)ncn1.
What is the InChIKey of 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is ZATGESHOFRPGQF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-19-15-28(12-13-29(19)25(30)17-32-16-20-8-4-3-5-9-20)23-14-24(27-18-26-23)33-22-11-7-6-10-21(22)31-2/h3-11,14,18-19H,12-13,15-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone?
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 448.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 93340696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).