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

C14H11ClF3N3 — CID 114739862

IUPAC2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(Cc2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C14H11ClF3N3/c15-9-3-1-8(2-4-9)5-12-20-11-7-19-6-10(11)13(21-12)14(16,17)18/h1-4,19H,5-7H2
InChIKeyIOBQMGSXKQVJQT-UHFFFAOYSA-N
MW313.71 g/mol
LogP3.34
Rot. Bonds2

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

2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739862) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739862
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(Cc2ccc(Cl)cc2)nc2c1CNC2
InChIInChI=1S/C14H11ClF3N3/c15-9-3-1-8(2-4-9)5-12-20-11-7-19-6-10(11)13(21-12)14(16,17)18/h1-4,19H,5-7H2
InChIKeyIOBQMGSXKQVJQT-UHFFFAOYSA-N
XLogP3.34
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739862) is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)c1nc(Cc2ccc(Cl)cc2)nc2c1CNC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is IOBQMGSXKQVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c15-9-3-1-8(2-4-9)5-12-20-11-7-19-6-10(11)13(21-12)14(16,17)18/h1-4,19H,5-7H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 313.71 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).