2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one

C11H12N2O — CID 145092727

IUPAC2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one
SMILESCCc1nc2c(c(=O)[nH]1)=CC=CCC=2
InChIInChI=1S/C11H12N2O/c1-2-10-12-9-7-5-3-4-6-8(9)11(14)13-10/h3-4,6-7H,2,5H2,1H3,(H,12,13,14)
InChIKeySKKZUHWGDKZXGU-UHFFFAOYSA-N
MW188.23 g/mol
LogP-0.15
Rot. Bonds1

About 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one

2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one (PubChem CID 145092727) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one
PubChem CID145092727
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one
SMILESCCc1nc2c(c(=O)[nH]1)=CC=CCC=2
InChIInChI=1S/C11H12N2O/c1-2-10-12-9-7-5-3-4-6-8(9)11(14)13-10/h3-4,6-7H,2,5H2,1H3,(H,12,13,14)
InChIKeySKKZUHWGDKZXGU-UHFFFAOYSA-N
XLogP-0.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one (CID 145092727) is 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one is CCc1nc2c(c(=O)[nH]1)=CC=CCC=2.
What is the InChIKey of 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is SKKZUHWGDKZXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-10-12-9-7-5-3-4-6-8(9)11(14)13-10/h3-4,6-7H,2,5H2,1H3,(H,12,13,14).
What are the key properties of 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one?
2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 188.23 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,8-dihydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 145092727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).