2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C13H11ClFN3 — CID 114740085

IUPAC2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(-c2ccc(F)cc2Cl)nc2c1CNC2
InChIInChI=1S/C13H11ClFN3/c1-7-10-5-16-6-12(10)18-13(17-7)9-3-2-8(15)4-11(9)14/h2-4,16H,5-6H2,1H3
InChIKeyUNQZPJXPLLNDFV-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.85
Rot. Bonds1

About 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114740085) has the molecular formula C13H11ClFN3 and a molecular weight of 263.70 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114740085
Molecular FormulaC13H11ClFN3
Molecular Weight263.70 g/mol
Exact Mass263.06
IUPAC Name2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(-c2ccc(F)cc2Cl)nc2c1CNC2
InChIInChI=1S/C13H11ClFN3/c1-7-10-5-16-6-12(10)18-13(17-7)9-3-2-8(15)4-11(9)14/h2-4,16H,5-6H2,1H3
InChIKeyUNQZPJXPLLNDFV-UHFFFAOYSA-N
XLogP2.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114740085) is 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1nc(-c2ccc(F)cc2Cl)nc2c1CNC2.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is UNQZPJXPLLNDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3/c1-7-10-5-16-6-12(10)18-13(17-7)9-3-2-8(15)4-11(9)14/h2-4,16H,5-6H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 263.70 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114740085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).