4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C15H21ClN4 — CID 79960014

IUPAC4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(C2CN3CCN2CC3)nc2c1CCCCC2
InChIInChI=1S/C15H21ClN4/c16-14-11-4-2-1-3-5-12(11)17-15(18-14)13-10-19-6-8-20(13)9-7-19/h13H,1-10H2
InChIKeyXGEZKEYDLGHVJW-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.07
Rot. Bonds1

About 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 79960014) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID79960014
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(C2CN3CCN2CC3)nc2c1CCCCC2
InChIInChI=1S/C15H21ClN4/c16-14-11-4-2-1-3-5-12(11)17-15(18-14)13-10-19-6-8-20(13)9-7-19/h13H,1-10H2
InChIKeyXGEZKEYDLGHVJW-UHFFFAOYSA-N
XLogP2.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 79960014) is 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Clc1nc(C2CN3CCN2CC3)nc2c1CCCCC2.
What is the InChIKey of 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is XGEZKEYDLGHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c16-14-11-4-2-1-3-5-12(11)17-15(18-14)13-10-19-6-8-20(13)9-7-19/h13H,1-10H2.
What are the key properties of 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 292.81 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 79960014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).