1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H13FN4 — CID 104606317

IUPAC1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESFc1cnc(N2CCNCc3ccccc32)nc1
InChIInChI=1S/C13H13FN4/c14-11-8-16-13(17-9-11)18-6-5-15-7-10-3-1-2-4-12(10)18/h1-4,8-9,15H,5-7H2
InChIKeyJROFPCQENBCMET-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.86
Rot. Bonds1

About 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 104606317) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID104606317
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESFc1cnc(N2CCNCc3ccccc32)nc1
InChIInChI=1S/C13H13FN4/c14-11-8-16-13(17-9-11)18-6-5-15-7-10-3-1-2-4-12(10)18/h1-4,8-9,15H,5-7H2
InChIKeyJROFPCQENBCMET-UHFFFAOYSA-N
XLogP1.86
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 104606317) is 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is Fc1cnc(N2CCNCc3ccccc32)nc1.
What is the InChIKey of 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is JROFPCQENBCMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4/c14-11-8-16-13(17-9-11)18-6-5-15-7-10-3-1-2-4-12(10)18/h1-4,8-9,15H,5-7H2.
What are the key properties of 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 244.27 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoropyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 104606317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).