ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one

C12H21N2O+ — CID 143979554

IUPACethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O.CC
InChIInChI=1S/C10H15N2O.C2H6/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;1-2/h5,7H,1,6H2,2-4H3;1-2H3/q+1;
InChIKeyPYBBAAMYKSKVHZ-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.50
Rot. Bonds2

About ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one

ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one (PubChem CID 143979554) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Nameethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one
PubChem CID143979554
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Nameethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O.CC
InChIInChI=1S/C10H15N2O.C2H6/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;1-2/h5,7H,1,6H2,2-4H3;1-2H3/q+1;
InChIKeyPYBBAAMYKSKVHZ-UHFFFAOYSA-N
XLogP1.50
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4,6-trimethylpyrimidin-2(1H)-one
CID 853977
1-ethyl-4,6-dimethyl-2(1H)-pyrimidinone
CID 1711493
1,2-Dihydro-4,6-dimethyl-1-propyl-pyrimidin-2-one
CID 12795361
1,4,6-Trimethyl-2-pyrimidone hydrochloride
CID 24213361
1-Butyl-4,6-dimethyl-2-oxopyrimidine
CID 175647238
6-Methyl-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-one
CID 25169675
3-(4,6-Dimethyl-2-oxopyrimidin-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746310
1,3,4,6-Tetramethylpyrimidin-1-ium-2-one
CID 853470
1,3,4,6-Tetramethylpyrimidin-1-ium-2-one chloride
CID 12097241
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-one chloride
CID 12097242
1,3-Diethyl-4,6-dimethylpyrimidin-1-ium-2-one
CID 12097243
4,6-Dimethyl-1,3-dipropylpyrimidin-1-ium-2-one chloride
CID 12097244

Frequently Asked Questions

What is the IUPAC name of ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
The IUPAC name of ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one (CID 143979554) is ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one.
What is the SMILES notation for ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
The canonical SMILES for ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one is C=CCn1c(C)cc(C)[n+](C)c1=O.CC.
What is the InChIKey of ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
The InChIKey is PYBBAAMYKSKVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O.C2H6/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;1-2/h5,7H,1,6H2,2-4H3;1-2H3/q+1;.
What are the key properties of ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one?
ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one has a molecular weight of 209.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one is sourced from PubChem (CID 143979554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).