4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one

C21H25N5O3 — CID 149177993

IUPAC4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=NC2
InChIInChI=1S/C21H25N5O3/c1-14(12-28-3)29-16-5-4-15-10-22-21(17(15)8-16)18-9-19(24-13-23-18)26-7-6-25(2)20(27)11-26/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyXAJSCOATZLKULG-AWEZNQCLSA-N
MW395.46 g/mol
LogP1.52
Rot. Bonds6

About 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 149177993) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID149177993
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=NC2
InChIInChI=1S/C21H25N5O3/c1-14(12-28-3)29-16-5-4-15-10-22-21(17(15)8-16)18-9-19(24-13-23-18)26-7-6-25(2)20(27)11-26/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t14-/m0/s1
InChIKeyXAJSCOATZLKULG-AWEZNQCLSA-N
XLogP1.52
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 149177993) is 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCN(C)C(=O)C3)ncn1)=NC2.
What is the InChIKey of 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is XAJSCOATZLKULG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(12-28-3)29-16-5-4-15-10-22-21(17(15)8-16)18-9-19(24-13-23-18)26-7-6-25(2)20(27)11-26/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 395.46 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 149177993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).