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

C14H20N2O2 — CID 135975285

IUPAC2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCO2)nc2c1CCCCC2
InChIInChI=1S/C14H20N2O2/c17-14-11-6-2-1-3-7-12(11)15-13(16-14)9-10-5-4-8-18-10/h10H,1-9H2,(H,15,16,17)
InChIKeyOTPAZHJGWXXFAR-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.76
Rot. Bonds2

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

2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975285) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975285
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2CCCO2)nc2c1CCCCC2
InChIInChI=1S/C14H20N2O2/c17-14-11-6-2-1-3-7-12(11)15-13(16-14)9-10-5-4-8-18-10/h10H,1-9H2,(H,15,16,17)
InChIKeyOTPAZHJGWXXFAR-UHFFFAOYSA-N
XLogP1.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975285) is 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(CC2CCCO2)nc2c1CCCCC2.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is OTPAZHJGWXXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-14-11-6-2-1-3-7-12(11)15-13(16-14)9-10-5-4-8-18-10/h10H,1-9H2,(H,15,16,17).
What are the key properties of 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 248.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).