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

C13H11F3N4 — CID 114739924

IUPAC2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1cccnc1-c1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C13H11F3N4/c1-7-3-2-4-18-10(7)12-19-9-6-17-5-8(9)11(20-12)13(14,15)16/h2-4,17H,5-6H2,1H3
InChIKeyLJXSLADTOCXPQN-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.47
Rot. Bonds1

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

2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739924) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739924
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1cccnc1-c1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C13H11F3N4/c1-7-3-2-4-18-10(7)12-19-9-6-17-5-8(9)11(20-12)13(14,15)16/h2-4,17H,5-6H2,1H3
InChIKeyLJXSLADTOCXPQN-UHFFFAOYSA-N
XLogP2.47
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739924) is 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1cccnc1-c1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is LJXSLADTOCXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-7-3-2-4-18-10(7)12-19-9-6-17-5-8(9)11(20-12)13(14,15)16/h2-4,17H,5-6H2,1H3.
What are the key properties of 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 280.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-pyridinyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).