(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C20H23N5O2 — CID 125170500

IUPAC(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCc1ncnc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)c1C
InChIInChI=1S/C20H23N5O2/c1-13-14(2)21-12-22-19(13)25-9-7-24(8-10-25)18(26)11-17-15-5-3-4-6-16(15)20(27)23-17/h3-6,12,17H,7-11H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyHDUINZXEHOJOGP-QGZVFWFLSA-N
MW365.44 g/mol
LogP1.62
Rot. Bonds3

About (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 125170500) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID125170500
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCc1ncnc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)c1C
InChIInChI=1S/C20H23N5O2/c1-13-14(2)21-12-22-19(13)25-9-7-24(8-10-25)18(26)11-17-15-5-3-4-6-16(15)20(27)23-17/h3-6,12,17H,7-11H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyHDUINZXEHOJOGP-QGZVFWFLSA-N
XLogP1.62
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 142220575
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42170229
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
1-[3-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-6-methylpyridin-2-one
CID 131936203
3-[2-oxo-2-[4-(2-propylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 45166050
[4-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 131905549
N-methyl-N-[1-[1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45210365

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 125170500) is (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is Cc1ncnc(N2CCN(C(=O)C[C@H]3NC(=O)c4ccccc43)CC2)c1C.
What is the InChIKey of (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is HDUINZXEHOJOGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-14(2)21-12-22-19(13)25-9-7-24(8-10-25)18(26)11-17-15-5-3-4-6-16(15)20(27)23-17/h3-6,12,17H,7-11H2,1-2H3,(H,23,27)/t17-/m1/s1.
What are the key properties of (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 365.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 125170500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).