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

C10H15ClN2O — CID 68907368

IUPAC1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O.[Cl-]
InChIInChI=1S/C10H15N2O.ClH/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;/h5,7H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKeyFTRRKIZVQBRKGS-UHFFFAOYSA-M
MW214.70 g/mol
LogP-2.52
Rot. Bonds2

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

1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride (PubChem CID 68907368) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride.

Molecular Properties

Compound Name1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride
PubChem CID68907368
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride
SMILESC=CCn1c(C)cc(C)[n+](C)c1=O.[Cl-]
InChIInChI=1S/C10H15N2O.ClH/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;/h5,7H,1,6H2,2-4H3;1H/q+1;/p-1
InChIKeyFTRRKIZVQBRKGS-UHFFFAOYSA-M
XLogP-2.52
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 5-2.52
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

CID 853977
CID 853977
CID 1711493
CID 1711493
CID 12795361
CID 12795361
CID 24213361
CID 24213361
CID 175647238
CID 175647238
CID 25169675
CID 25169675
CID 106746310
CID 106746310
CID 853470
CID 853470
CID 12097241
CID 12097241
CID 12097242
CID 12097242
CID 12097243
CID 12097243
CID 12097244
CID 12097244

Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride?
The IUPAC name of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride (CID 68907368) is 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride.
What is the SMILES notation for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride?
The canonical SMILES for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride is C=CCn1c(C)cc(C)[n+](C)c1=O.[Cl-].
What is the InChIKey of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride?
The InChIKey is FTRRKIZVQBRKGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O.ClH/c1-5-6-12-9(3)7-8(2)11(4)10(12)13;/h5,7H,1,6H2,2-4H3;1H/q+1;/p-1.
What are the key properties of 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride?
1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride has a molecular weight of 214.70 g/mol, XLogP of -2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-3-prop-2-enylpyrimidin-1-ium-2-one chloride is sourced from PubChem (CID 68907368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).