3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H22N6O3 — CID 167742086

IUPAC3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc(CN)ncc1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H22N6O3/c1-11-15(9-23-17(7-21)24-11)22-8-12-2-3-14-13(6-12)10-26(20(14)29)16-4-5-18(27)25-19(16)28/h2-3,6,9,16,22H,4-5,7-8,10,21H2,1H3,(H,25,27,28)
InChIKeySWDAFZCIQJIGRE-UHFFFAOYSA-N
MW394.44 g/mol
LogP0.62
Rot. Bonds5

About 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742086) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742086
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc(CN)ncc1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H22N6O3/c1-11-15(9-23-17(7-21)24-11)22-8-12-2-3-14-13(6-12)10-26(20(14)29)16-4-5-18(27)25-19(16)28/h2-3,6,9,16,22H,4-5,7-8,10,21H2,1H3,(H,25,27,28)
InChIKeySWDAFZCIQJIGRE-UHFFFAOYSA-N
XLogP0.62
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717072
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[6-[[[4-(aminomethyl)-1-methylpyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718506
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724757
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715080
3-[3-oxo-6-[[(2-piperazin-1-yl-3-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728123
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742086) is 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc(CN)ncc1NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SWDAFZCIQJIGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-11-15(9-23-17(7-21)24-11)22-8-12-2-3-14-13(6-12)10-26(20(14)29)16-4-5-18(27)25-19(16)28/h2-3,6,9,16,22H,4-5,7-8,10,21H2,1H3,(H,25,27,28).
What are the key properties of 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 394.44 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).