4-tert-butyl-6-methylpyrimidine-2-carbaldehyde

C10H14N2O — CID 116894351

IUPAC4-tert-butyl-6-methylpyrimidine-2-carbaldehyde
SMILESCc1cc(C(C)(C)C)nc(C=O)n1
InChIInChI=1S/C10H14N2O/c1-7-5-8(10(2,3)4)12-9(6-13)11-7/h5-6H,1-4H3
InChIKeyXSBJEMMZCKHBHO-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.90
Rot. Bonds1

About 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde

4-tert-butyl-6-methylpyrimidine-2-carbaldehyde (PubChem CID 116894351) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-6-methylpyrimidine-2-carbaldehyde
PubChem CID116894351
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-tert-butyl-6-methylpyrimidine-2-carbaldehyde
SMILESCc1cc(C(C)(C)C)nc(C=O)n1
InChIInChI=1S/C10H14N2O/c1-7-5-8(10(2,3)4)12-9(6-13)11-7/h5-6H,1-4H3
InChIKeyXSBJEMMZCKHBHO-UHFFFAOYSA-N
XLogP1.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
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 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde?
The IUPAC name of 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde (CID 116894351) is 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde?
The canonical SMILES for 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde is Cc1cc(C(C)(C)C)nc(C=O)n1.
What is the InChIKey of 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde?
The InChIKey is XSBJEMMZCKHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-5-8(10(2,3)4)12-9(6-13)11-7/h5-6H,1-4H3.
What are the key properties of 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde?
4-tert-butyl-6-methylpyrimidine-2-carbaldehyde has a molecular weight of 178.23 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methylpyrimidine-2-carbaldehyde is sourced from PubChem (CID 116894351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).