4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C16H16FN3 — CID 114739774

IUPAC4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1ccc(F)cc1-c1nc2c(c(C3CC3)n1)CNC2
InChIInChI=1S/C16H16FN3/c1-9-2-5-11(17)6-12(9)16-19-14-8-18-7-13(14)15(20-16)10-3-4-10/h2,5-6,10,18H,3-4,7-8H2,1H3
InChIKeyKKQAMHYPJJNERH-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.07
Rot. Bonds2

About 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739774) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739774
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCc1ccc(F)cc1-c1nc2c(c(C3CC3)n1)CNC2
InChIInChI=1S/C16H16FN3/c1-9-2-5-11(17)6-12(9)16-19-14-8-18-7-13(14)15(20-16)10-3-4-10/h2,5-6,10,18H,3-4,7-8H2,1H3
InChIKeyKKQAMHYPJJNERH-UHFFFAOYSA-N
XLogP3.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739774) is 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is Cc1ccc(F)cc1-c1nc2c(c(C3CC3)n1)CNC2.
What is the InChIKey of 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is KKQAMHYPJJNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-9-2-5-11(17)6-12(9)16-19-14-8-18-7-13(14)15(20-16)10-3-4-10/h2,5-6,10,18H,3-4,7-8H2,1H3.
What are the key properties of 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 269.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(5-fluoro-2-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).