2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one

C13H20N2O — CID 137287685

IUPAC2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCCCCC2
InChIInChI=1S/C13H20N2O/c1-2-7-12-14-11-9-6-4-3-5-8-10(11)13(16)15-12/h2-9H2,1H3,(H,14,15,16)
InChIKeyIJGPUOZXHUOLOA-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.38
Rot. Bonds2

About 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one

2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one (PubChem CID 137287685) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one
PubChem CID137287685
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCCCCC2
InChIInChI=1S/C13H20N2O/c1-2-7-12-14-11-9-6-4-3-5-8-10(11)13(16)15-12/h2-9H2,1H3,(H,14,15,16)
InChIKeyIJGPUOZXHUOLOA-UHFFFAOYSA-N
XLogP2.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
The IUPAC name of 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one (CID 137287685) is 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one.
What is the SMILES notation for 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
The canonical SMILES for 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CCCCCC2.
What is the InChIKey of 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
The InChIKey is IJGPUOZXHUOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-7-12-14-11-9-6-4-3-5-8-10(11)13(16)15-12/h2-9H2,1H3,(H,14,15,16).
What are the key properties of 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one has a molecular weight of 220.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one is sourced from PubChem (CID 137287685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).