3-pyrimidin-5-ylcycloheptan-1-one

C11H14N2O — CID 64505980

IUPAC3-pyrimidin-5-ylcycloheptan-1-one
SMILESO=C1CCCCC(c2cncnc2)C1
InChIInChI=1S/C11H14N2O/c14-11-4-2-1-3-9(5-11)10-6-12-8-13-7-10/h6-9H,1-5H2
InChIKeyHDPVCZWTWZAPHH-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.09
Rot. Bonds1

About 3-pyrimidin-5-ylcycloheptan-1-one

3-pyrimidin-5-ylcycloheptan-1-one (PubChem CID 64505980) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-pyrimidin-5-ylcycloheptan-1-one.

Molecular Properties

Compound Name3-pyrimidin-5-ylcycloheptan-1-one
PubChem CID64505980
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-pyrimidin-5-ylcycloheptan-1-one
SMILESO=C1CCCCC(c2cncnc2)C1
InChIInChI=1S/C11H14N2O/c14-11-4-2-1-3-9(5-11)10-6-12-8-13-7-10/h6-9H,1-5H2
InChIKeyHDPVCZWTWZAPHH-UHFFFAOYSA-N
XLogP2.09
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-ylcycloheptan-1-one?
The IUPAC name of 3-pyrimidin-5-ylcycloheptan-1-one (CID 64505980) is 3-pyrimidin-5-ylcycloheptan-1-one.
What is the SMILES notation for 3-pyrimidin-5-ylcycloheptan-1-one?
The canonical SMILES for 3-pyrimidin-5-ylcycloheptan-1-one is O=C1CCCCC(c2cncnc2)C1.
What is the InChIKey of 3-pyrimidin-5-ylcycloheptan-1-one?
The InChIKey is HDPVCZWTWZAPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c14-11-4-2-1-3-9(5-11)10-6-12-8-13-7-10/h6-9H,1-5H2.
What are the key properties of 3-pyrimidin-5-ylcycloheptan-1-one?
3-pyrimidin-5-ylcycloheptan-1-one has a molecular weight of 190.25 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-ylcycloheptan-1-one is sourced from PubChem (CID 64505980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).