2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one

C13H9Cl2N3O — CID 137409510

IUPAC2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C13H9Cl2N3O/c14-11-5-9(16-13(15)17-11)7-18-6-8-3-1-2-4-10(8)12(18)19/h1-5H,6-7H2
InChIKeyFZMQZFOGSBZPOT-UHFFFAOYSA-N
MW294.14 g/mol
LogP2.94
Rot. Bonds2

About 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one

2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one (PubChem CID 137409510) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one
PubChem CID137409510
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1Cc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C13H9Cl2N3O/c14-11-5-9(16-13(15)17-11)7-18-6-8-3-1-2-4-10(8)12(18)19/h1-5H,6-7H2
InChIKeyFZMQZFOGSBZPOT-UHFFFAOYSA-N
XLogP2.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(pyrimidin-4-ylmethyl)-3H-isoindol-1-one
CID 158240536
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 66608189
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
2-(2H-benzotriazol-5-ylmethyl)-3H-isoindol-1-one
CID 176907257
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3H-isoindol-1-one
CID 142140817
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
CID 89003727
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
CID 80730805

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one (CID 137409510) is 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1Cc1cc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one?
The InChIKey is FZMQZFOGSBZPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c14-11-5-9(16-13(15)17-11)7-18-6-8-3-1-2-4-10(8)12(18)19/h1-5H,6-7H2.
What are the key properties of 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one?
2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one has a molecular weight of 294.14 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 137409510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).