ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C13H20N2O2 — CID 143679727

IUPACethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESC=C(OCC)c1nc2c(c(=O)[nH]1)CCC2.CC
InChIInChI=1S/C11H14N2O2.C2H6/c1-3-15-7(2)10-12-9-6-4-5-8(9)11(14)13-10;1-2/h2-6H2,1H3,(H,12,13,14);1-2H3
InChIKeySTBVIAJTIMFXQE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds3

About ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 143679727) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID143679727
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESC=C(OCC)c1nc2c(c(=O)[nH]1)CCC2.CC
InChIInChI=1S/C11H14N2O2.C2H6/c1-3-15-7(2)10-12-9-6-4-5-8(9)11(14)13-10;1-2/h2-6H2,1H3,(H,12,13,14);1-2H3
InChIKeySTBVIAJTIMFXQE-UHFFFAOYSA-N
XLogP2.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136890414
Ethyl 4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-carboxylate
CID 136014459
2-(1-Hydroxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136470562
2-(1-Ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136470658
2-(1-ethoxyethenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 143679497
4-(1-Ethoxyethenyl)-3,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3-dien-6-one
CID 145472306
2-(methoxymethyl)-4-methyl-5-propyl-1H-pyrimidin-6-one
CID 149669177
5-butyl-2-(methoxymethyl)-4-methyl-1H-pyrimidin-6-one
CID 150994228
2-(Propoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135973727
2-(propoxymethyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135973728
2-(Propoxymethyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975244
2-(Methoxymethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136140597

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 143679727) is ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is C=C(OCC)c1nc2c(c(=O)[nH]1)CCC2.CC.
What is the InChIKey of ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is STBVIAJTIMFXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C2H6/c1-3-15-7(2)10-12-9-6-4-5-8(9)11(14)13-10;1-2/h2-6H2,1H3,(H,12,13,14);1-2H3.
What are the key properties of ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 236.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-ethoxyethenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 143679727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).