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

C14H21N3O — CID 135975363

IUPAC2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCNCC2)nc2c1CCCCC2
InChIInChI=1S/C14H21N3O/c18-14-11-4-2-1-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h10,15H,1-9H2,(H,16,17,18)
InChIKeyYUANFRDYFPXNPC-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.51
Rot. Bonds1

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

2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975363) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975363
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCNCC2)nc2c1CCCCC2
InChIInChI=1S/C14H21N3O/c18-14-11-4-2-1-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h10,15H,1-9H2,(H,16,17,18)
InChIKeyYUANFRDYFPXNPC-UHFFFAOYSA-N
XLogP1.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975363) is 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(C2CCNCC2)nc2c1CCCCC2.
What is the InChIKey of 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is YUANFRDYFPXNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c18-14-11-4-2-1-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h10,15H,1-9H2,(H,16,17,18).
What are the key properties of 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 247.34 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).