2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one

C23H29N5O3 — CID 56653805

IUPAC2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
SMILESCC(C)COc1cc(N2CCN(C(=O)CCN3Cc4ccccc4C3=O)CC2)ncn1
InChIInChI=1S/C23H29N5O3/c1-17(2)15-31-21-13-20(24-16-25-21)26-9-11-27(12-10-26)22(29)7-8-28-14-18-5-3-4-6-19(18)23(28)30/h3-6,13,16-17H,7-12,14-15H2,1-2H3
InChIKeyHTTVLWSUFSULNI-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.21
Rot. Bonds7

About 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one

2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 56653805) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
PubChem CID56653805
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
SMILESCC(C)COc1cc(N2CCN(C(=O)CCN3Cc4ccccc4C3=O)CC2)ncn1
InChIInChI=1S/C23H29N5O3/c1-17(2)15-31-21-13-20(24-16-25-21)26-9-11-27(12-10-26)22(29)7-8-28-14-18-5-3-4-6-19(18)23(28)30/h3-6,13,16-17H,7-12,14-15H2,1-2H3
InChIKeyHTTVLWSUFSULNI-UHFFFAOYSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
(1-methyl-5-phenylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56650707
4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 56654151
tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 66747782
2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 66747786
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56653091
tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 56640791
2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 56903278
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
2-(2-chlorophenyl)-1-[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133464156
2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 163346191

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one (CID 56653805) is 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one is CC(C)COc1cc(N2CCN(C(=O)CCN3Cc4ccccc4C3=O)CC2)ncn1.
What is the InChIKey of 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is HTTVLWSUFSULNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-17(2)15-31-21-13-20(24-16-25-21)26-9-11-27(12-10-26)22(29)7-8-28-14-18-5-3-4-6-19(18)23(28)30/h3-6,13,16-17H,7-12,14-15H2,1-2H3.
What are the key properties of 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one?
2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 423.52 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 56653805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).