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

C13H18N2O — CID 137287683

IUPAC2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCCCCC2
InChIInChI=1S/C13H18N2O/c16-13-10-5-3-1-2-4-6-11(10)14-12(15-13)9-7-8-9/h9H,1-8H2,(H,14,15,16)
InChIKeyUPPMGGFBQZLRPB-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.31
Rot. Bonds1

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

2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one (PubChem CID 137287683) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one
PubChem CID137287683
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCCCCC2
InChIInChI=1S/C13H18N2O/c16-13-10-5-3-1-2-4-6-11(10)14-12(15-13)9-7-8-9/h9H,1-8H2,(H,14,15,16)
InChIKeyUPPMGGFBQZLRPB-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one (CID 137287683) is 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CCCCCC2.
What is the InChIKey of 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
The InChIKey is UPPMGGFBQZLRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-10-5-3-1-2-4-6-11(10)14-12(15-13)9-7-8-9/h9H,1-8H2,(H,14,15,16).
What are the key properties of 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one?
2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one has a molecular weight of 218.30 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5,6,7,8,9,10-hexahydro-3H-cycloocta[d]pyrimidin-4-one is sourced from PubChem (CID 137287683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).