5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione

C13H9ClN4O2 — CID 79076256

IUPAC5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione
SMILESCc1cnc(Cl)nc1Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H9ClN4O2/c1-6-5-15-13(14)17-10(6)16-7-2-3-8-9(4-7)12(20)18-11(8)19/h2-5H,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyHODFDONMSLFNEZ-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.07
Rot. Bonds2

About 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione

5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione (PubChem CID 79076256) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione
PubChem CID79076256
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione
SMILESCc1cnc(Cl)nc1Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H9ClN4O2/c1-6-5-15-13(14)17-10(6)16-7-2-3-8-9(4-7)12(20)18-11(8)19/h2-5H,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyHODFDONMSLFNEZ-UHFFFAOYSA-N
XLogP2.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]isoindole-1,3-dione
CID 79081237
N-(3-bromo-4-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79073488
N-(4-bromo-3-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79075424
5-[(2-chloro-6-methylpyrimidin-4-yl)amino]isoindole-1,3-dione
CID 62476432
5-[(6-chloro-4,5-dimethylpyridazin-3-yl)amino]isoindole-1,3-dione
CID 63272049
5-[(2,5-dichloropyrimidin-4-yl)amino]-2-methylisoindole-1,3-dione
CID 79639322
5-[(3-bromo-4-methyl-2-pyridinyl)amino]isoindole-1,3-dione
CID 106876452
7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylisoquinoline-1,3-dione
CID 87335835
2-chloro-5-methyl-N-(3-nitrosophenyl)pyrimidin-4-amine
CID 89102641
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoic acid
CID 166067233
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]isoindole-1,3-dione
CID 62858487
2-chloro-5-methyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 59174493

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione?
The IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione (CID 79076256) is 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione?
The canonical SMILES for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione is Cc1cnc(Cl)nc1Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione?
The InChIKey is HODFDONMSLFNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c1-6-5-15-13(14)17-10(6)16-7-2-3-8-9(4-7)12(20)18-11(8)19/h2-5H,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione?
5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione has a molecular weight of 288.69 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-methylpyrimidin-4-yl)amino]isoindole-1,3-dione is sourced from PubChem (CID 79076256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).