7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one

C12H18N2O — CID 142252977

IUPAC7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one
SMILESCC1CCc2c(nc[nH]c2=O)C(C)(C)C1
InChIInChI=1S/C12H18N2O/c1-8-4-5-9-10(12(2,3)6-8)13-7-14-11(9)15/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyLLMOJAZEOQVUHM-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.02
Rot. Bonds

About 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one

7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one (PubChem CID 142252977) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one
PubChem CID142252977
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one
SMILESCC1CCc2c(nc[nH]c2=O)C(C)(C)C1
InChIInChI=1S/C12H18N2O/c1-8-4-5-9-10(12(2,3)6-8)13-7-14-11(9)15/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyLLMOJAZEOQVUHM-UHFFFAOYSA-N
XLogP2.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one?
The IUPAC name of 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one (CID 142252977) is 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one is CC1CCc2c(nc[nH]c2=O)C(C)(C)C1.
What is the InChIKey of 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one?
The InChIKey is LLMOJAZEOQVUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-8-4-5-9-10(12(2,3)6-8)13-7-14-11(9)15/h7-8H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one?
7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one has a molecular weight of 206.29 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyl-5,6,7,8-tetrahydro-3H-cyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 142252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).