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

C14H22N4O — CID 135975367

IUPAC2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCNCC2)nc2c1CCCCC2
InChIInChI=1S/C14H22N4O/c19-14-11-4-2-1-3-5-12(11)16-13(17-14)10-18-8-6-15-7-9-18/h15H,1-10H2,(H,16,17,19)
InChIKeyZFTNHRUTYJTZSF-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.44
Rot. Bonds2

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

2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975367) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975367
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCNCC2)nc2c1CCCCC2
InChIInChI=1S/C14H22N4O/c19-14-11-4-2-1-3-5-12(11)16-13(17-14)10-18-8-6-15-7-9-18/h15H,1-10H2,(H,16,17,19)
InChIKeyZFTNHRUTYJTZSF-UHFFFAOYSA-N
XLogP0.44
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975367) is 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(CN2CCNCC2)nc2c1CCCCC2.
What is the InChIKey of 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is ZFTNHRUTYJTZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c19-14-11-4-2-1-3-5-12(11)16-13(17-14)10-18-8-6-15-7-9-18/h15H,1-10H2,(H,16,17,19).
What are the key properties of 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 262.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazin-1-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).