2-methyl-1,4-dihydropyrimidine-5-carbaldehyde

C6H8N2O — CID 123423409

IUPAC2-methyl-1,4-dihydropyrimidine-5-carbaldehyde
SMILESCC1=NCC(C=O)=CN1
InChIInChI=1S/C6H8N2O/c1-5-7-2-6(4-9)3-8-5/h2,4H,3H2,1H3,(H,7,8)
InChIKeyWYKBGLBAWNLHDV-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.09
Rot. Bonds1

About 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde

2-methyl-1,4-dihydropyrimidine-5-carbaldehyde (PubChem CID 123423409) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1,4-dihydropyrimidine-5-carbaldehyde
PubChem CID123423409
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name2-methyl-1,4-dihydropyrimidine-5-carbaldehyde
SMILESCC1=NCC(C=O)=CN1
InChIInChI=1S/C6H8N2O/c1-5-7-2-6(4-9)3-8-5/h2,4H,3H2,1H3,(H,7,8)
InChIKeyWYKBGLBAWNLHDV-UHFFFAOYSA-N
XLogP0.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde?
The IUPAC name of 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde (CID 123423409) is 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde?
The canonical SMILES for 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde is CC1=NCC(C=O)=CN1.
What is the InChIKey of 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde?
The InChIKey is WYKBGLBAWNLHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-7-2-6(4-9)3-8-5/h2,4H,3H2,1H3,(H,7,8).
What are the key properties of 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde?
2-methyl-1,4-dihydropyrimidine-5-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4-dihydropyrimidine-5-carbaldehyde is sourced from PubChem (CID 123423409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).