4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde

C12H12N2O2 — CID 163484686

IUPAC4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCOc1cnc(C2C=CC(C=O)=CC2)nc1
InChIInChI=1S/C12H12N2O2/c1-16-11-6-13-12(14-7-11)10-4-2-9(8-15)3-5-10/h2-4,6-8,10H,5H2,1H3
InChIKeyCHOKJCIZVYANFO-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.65
Rot. Bonds3

About 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde

4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 163484686) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID163484686
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCOc1cnc(C2C=CC(C=O)=CC2)nc1
InChIInChI=1S/C12H12N2O2/c1-16-11-6-13-12(14-7-11)10-4-2-9(8-15)3-5-10/h2-4,6-8,10H,5H2,1H3
InChIKeyCHOKJCIZVYANFO-UHFFFAOYSA-N
XLogP1.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.65
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-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde (CID 163484686) is 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde is COc1cnc(C2C=CC(C=O)=CC2)nc1.
What is the InChIKey of 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is CHOKJCIZVYANFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-16-11-6-13-12(14-7-11)10-4-2-9(8-15)3-5-10/h2-4,6-8,10H,5H2,1H3.
What are the key properties of 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde?
4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxypyrimidin-2-yl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 163484686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).