2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde

C8H15N2O+ — CID 87448340

IUPAC2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde
SMILESCC1=[N+](C)CCCN1CC=O
InChIInChI=1S/C8H15N2O/c1-8-9(2)4-3-5-10(8)6-7-11/h7H,3-6H2,1-2H3/q+1
InChIKeyAEIUVRNEWFIARE-UHFFFAOYSA-N
MW155.22 g/mol
LogP-0.05
Rot. Bonds2

About 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde

2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde (PubChem CID 87448340) has the molecular formula C8H15N2O+ and a molecular weight of 155.22 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde
PubChem CID87448340
Molecular FormulaC8H15N2O+
Molecular Weight155.22 g/mol
Exact Mass155.12
IUPAC Name2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde
SMILESCC1=[N+](C)CCCN1CC=O
InChIInChI=1S/C8H15N2O/c1-8-9(2)4-3-5-10(8)6-7-11/h7H,3-6H2,1-2H3/q+1
InChIKeyAEIUVRNEWFIARE-UHFFFAOYSA-N
XLogP-0.05
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,5,6-Tetrahydropyrimidine-1-acetaldehyde
CID 54090667
1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde
CID 87446899
1-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)propan-2-one
CID 87449105
1-ethyl-2-methyl-5,6-dihydro-4H-pyrimidine-4-carbaldehyde
CID 88937083
1-butyl-5,6-dihydro-4H-pyrimidine-2-carbaldehyde
CID 123155715
1-pentyl-5,6-dihydro-4H-pyrimidine-2-carbaldehyde
CID 123361287
1-Butyl-5,5-dimethyl-4,6-dihydropyrimidine-2-carbaldehyde
CID 123577210
1-methyl-5,6-dihydro-4H-pyrimidine-2-carbaldehyde
CID 141175183

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde?
The IUPAC name of 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde (CID 87448340) is 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde is CC1=[N+](C)CCCN1CC=O.
What is the InChIKey of 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde?
The InChIKey is AEIUVRNEWFIARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O/c1-8-9(2)4-3-5-10(8)6-7-11/h7H,3-6H2,1-2H3/q+1.
What are the key properties of 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde?
2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde has a molecular weight of 155.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-5,6-dihydro-4H-pyrimidin-3-ium-1-yl)acetaldehyde is sourced from PubChem (CID 87448340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).