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

C13H12ClN3 — CID 114740114

IUPAC2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(-c2cccc(Cl)c2)nc2c1CNC2
InChIInChI=1S/C13H12ClN3/c1-8-11-6-15-7-12(11)17-13(16-8)9-3-2-4-10(14)5-9/h2-5,15H,6-7H2,1H3
InChIKeyKPGXYYAVYGBBCM-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.71
Rot. Bonds1

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

2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114740114) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114740114
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1nc(-c2cccc(Cl)c2)nc2c1CNC2
InChIInChI=1S/C13H12ClN3/c1-8-11-6-15-7-12(11)17-13(16-8)9-3-2-4-10(14)5-9/h2-5,15H,6-7H2,1H3
InChIKeyKPGXYYAVYGBBCM-UHFFFAOYSA-N
XLogP2.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114740114) is 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1nc(-c2cccc(Cl)c2)nc2c1CNC2.
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is KPGXYYAVYGBBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c1-8-11-6-15-7-12(11)17-13(16-8)9-3-2-4-10(14)5-9/h2-5,15H,6-7H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 245.71 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114740114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).