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

C19H20N6O3 — CID 167717072

IUPAC3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCc1nccc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n1
InChIInChI=1S/C19H20N6O3/c20-8-16-21-6-5-15(23-16)22-9-11-1-2-12-10-25(19(28)13(12)7-11)14-3-4-17(26)24-18(14)27/h1-2,5-7,14H,3-4,8-10,20H2,(H,21,22,23)(H,24,26,27)
InChIKeyCZCNEXPAZAUIGR-UHFFFAOYSA-N
MW380.41 g/mol
LogP0.31
Rot. Bonds5

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

3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717072) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717072
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCc1nccc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n1
InChIInChI=1S/C19H20N6O3/c20-8-16-21-6-5-15(23-16)22-9-11-1-2-12-10-25(19(28)13(12)7-11)14-3-4-17(26)24-18(14)27/h1-2,5-7,14H,3-4,8-10,20H2,(H,21,22,23)(H,24,26,27)
InChIKeyCZCNEXPAZAUIGR-UHFFFAOYSA-N
XLogP0.31
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.31
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-[5-[[[5-(aminomethyl)-1H-pyrazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724757
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792
3-[5-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721264
3-[3-oxo-5-[(quinolin-4-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426797
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740918
3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[6-[[[2-(aminomethyl)-4-methylpyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742086
3-[5-[(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718380
4-(cyclopropylamino)-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyrimidine-2-carboxamide
CID 167754996
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[5-[[[(1R,2S)-2-(aminomethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729444

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717072) is 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCc1nccc(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)n1.
What is the InChIKey of 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CZCNEXPAZAUIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c20-8-16-21-6-5-15(23-16)22-9-11-1-2-12-10-25(19(28)13(12)7-11)14-3-4-17(26)24-18(14)27/h1-2,5-7,14H,3-4,8-10,20H2,(H,21,22,23)(H,24,26,27).
What are the key properties of 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 380.41 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[2-(aminomethyl)pyrimidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).