4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde

C11H16N2O2 — CID 134857409

IUPAC4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde
SMILESCOc1c(C)nc(C=O)nc1C(C)(C)C
InChIInChI=1S/C11H16N2O2/c1-7-9(15-5)10(11(2,3)4)13-8(6-14)12-7/h6H,1-5H3
InChIKeyPMTUIMRFSSOIQT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.90
Rot. Bonds2

About 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde

4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde (PubChem CID 134857409) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde
PubChem CID134857409
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde
SMILESCOc1c(C)nc(C=O)nc1C(C)(C)C
InChIInChI=1S/C11H16N2O2/c1-7-9(15-5)10(11(2,3)4)13-8(6-14)12-7/h6H,1-5H3
InChIKeyPMTUIMRFSSOIQT-UHFFFAOYSA-N
XLogP1.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-methoxy-6-methylpyrimidine-2-carbaldehyde?
The IUPAC name of 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde (CID 134857409) is 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde?
The canonical SMILES for 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde is COc1c(C)nc(C=O)nc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde?
The InChIKey is PMTUIMRFSSOIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7-9(15-5)10(11(2,3)4)13-8(6-14)12-7/h6H,1-5H3.
What are the key properties of 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde?
4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methoxy-6-methylpyrimidine-2-carbaldehyde is sourced from PubChem (CID 134857409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).