2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C13H20N4O — CID 135515956

IUPAC2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCNCC2)nc2c1CCCCC2
InChIInChI=1S/C13H20N4O/c18-12-10-4-2-1-3-5-11(10)15-13(16-12)17-8-6-14-7-9-17/h14H,1-9H2,(H,15,16,18)
InChIKeyZRFPDGWVBSJMMT-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.45
Rot. Bonds1

About 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135515956) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135515956
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(N2CCNCC2)nc2c1CCCCC2
InChIInChI=1S/C13H20N4O/c18-12-10-4-2-1-3-5-11(10)15-13(16-12)17-8-6-14-7-9-17/h14H,1-9H2,(H,15,16,18)
InChIKeyZRFPDGWVBSJMMT-UHFFFAOYSA-N
XLogP0.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135515956) is 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(N2CCNCC2)nc2c1CCCCC2.
What is the InChIKey of 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is ZRFPDGWVBSJMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c18-12-10-4-2-1-3-5-11(10)15-13(16-12)17-8-6-14-7-9-17/h14H,1-9H2,(H,15,16,18).
What are the key properties of 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 248.33 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135515956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).