1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde

C8H15N2O+ — CID 87446899

IUPAC1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde
SMILESCC1=[N+](C)CCC(C=O)N1C
InChIInChI=1S/C8H15N2O/c1-7-9(2)5-4-8(6-11)10(7)3/h6,8H,4-5H2,1-3H3/q+1
InChIKeyLWQRJEIDJTYHQM-UHFFFAOYSA-N
MW155.22 g/mol
LogP-0.05
Rot. Bonds1

About 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde

1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde (PubChem CID 87446899) has the molecular formula C8H15N2O+ and a molecular weight of 155.22 g/mol. Its IUPAC name is 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde.

Molecular Properties

Compound Name1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde
PubChem CID87446899
Molecular FormulaC8H15N2O+
Molecular Weight155.22 g/mol
Exact Mass155.12
IUPAC Name1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde
SMILESCC1=[N+](C)CCC(C=O)N1C
InChIInChI=1S/C8H15N2O/c1-7-9(2)5-4-8(6-11)10(7)3/h6,8H,4-5H2,1-3H3/q+1
InChIKeyLWQRJEIDJTYHQM-UHFFFAOYSA-N
XLogP-0.05
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde?
The IUPAC name of 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde (CID 87446899) is 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde.
What is the SMILES notation for 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde?
The canonical SMILES for 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde is CC1=[N+](C)CCC(C=O)N1C.
What is the InChIKey of 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde?
The InChIKey is LWQRJEIDJTYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O/c1-7-9(2)5-4-8(6-11)10(7)3/h6,8H,4-5H2,1-3H3/q+1.
What are the key properties of 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde?
1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde has a molecular weight of 155.22 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium-4-carbaldehyde is sourced from PubChem (CID 87446899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).