6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

C17H18N6O — CID 118743317

IUPAC6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cnc(N2Cc3nccn3CC(COc3cccnc3)C2)nc1
InChIInChI=1S/C17H18N6O/c1-3-15(9-18-4-1)24-13-14-10-22-8-7-19-16(22)12-23(11-14)17-20-5-2-6-21-17/h1-9,14H,10-13H2
InChIKeyHLQPSFUYBFROOT-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.78
Rot. Bonds4

About 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine

6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 118743317) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID118743317
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESc1cnc(N2Cc3nccn3CC(COc3cccnc3)C2)nc1
InChIInChI=1S/C17H18N6O/c1-3-15(9-18-4-1)24-13-14-10-22-8-7-19-16(22)12-23(11-14)17-20-5-2-6-21-17/h1-9,14H,10-13H2
InChIKeyHLQPSFUYBFROOT-UHFFFAOYSA-N
XLogP1.78
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 118743317) is 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is c1cnc(N2Cc3nccn3CC(COc3cccnc3)C2)nc1.
What is the InChIKey of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is HLQPSFUYBFROOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-15(9-18-4-1)24-13-14-10-22-8-7-19-16(22)12-23(11-14)17-20-5-2-6-21-17/h1-9,14H,10-13H2.
What are the key properties of 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 322.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-yloxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 118743317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).