2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane

C13H18N2O — CID 143175089

IUPAC2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane
SMILESCC.Cc1nc2c(c(=O)n1C)C=CCC=C2
InChIInChI=1S/C11H12N2O.C2H6/c1-8-12-10-7-5-3-4-6-9(10)11(14)13(8)2;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyDIRJBXPHXOIOAY-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.55
Rot. Bonds

About 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane

2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane (PubChem CID 143175089) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane
PubChem CID143175089
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane
SMILESCC.Cc1nc2c(c(=O)n1C)C=CCC=C2
InChIInChI=1S/C11H12N2O.C2H6/c1-8-12-10-7-5-3-4-6-9(10)11(14)13(8)2;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyDIRJBXPHXOIOAY-UHFFFAOYSA-N
XLogP2.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4H-Pyrido(1,2-a)pyrimidin-4-one, 3-ethyl-2-methyl-, monohydrochloride
CID 3053744
4H-Pyrido(1,2-a)pyrimidin-4-one, 3,6-dimethyl-2-ethyl-, monohydrochloride
CID 3053742
3-Ethyl-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 12527405
3-Ethyl-2,8-dimethylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 23345425
2,7-Dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12369824
2-Methyl-4H-cyclohepta[4,5]pyrrolo[1,2-a]pyrimidin-4-one
CID 363758
4H-Pyrido[1,2-a]pyrimidin-4-one, 2-ethyl-3,6-dimethyl-
CID 3053743
3-Ethyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 3053745
3-Ethyl-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12527404
3-Ethyl-2,8-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12527406
6-fluoro-2-methyl-3-[(Z)-2-methyliminopent-3-enyl]-9H-cyclohepta[d]pyrimidin-4-one
CID 155000256
2-[(1Z)-2,3-dimethylbuta-1,3-dienyl]-6-(1-fluoroprop-2-enyl)-3-methylpyrimidin-4-one
CID 168998773

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane?
The IUPAC name of 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane (CID 143175089) is 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane.
What is the SMILES notation for 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane?
The canonical SMILES for 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane is CC.Cc1nc2c(c(=O)n1C)C=CCC=C2.
What is the InChIKey of 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane?
The InChIKey is DIRJBXPHXOIOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O.C2H6/c1-8-12-10-7-5-3-4-6-9(10)11(14)13(8)2;1-2/h4-7H,3H2,1-2H3;1-2H3.
What are the key properties of 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane?
2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane has a molecular weight of 218.30 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7H-cyclohepta[d]pyrimidin-4-one;ethane is sourced from PubChem (CID 143175089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).