4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde

C16H18N2O2 — CID 172651184

IUPAC4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde
SMILESCc1ncc(-c2cc(OCC(C)C)ccc2C=O)cn1
InChIInChI=1S/C16H18N2O2/c1-11(2)10-20-15-5-4-13(9-19)16(6-15)14-7-17-12(3)18-8-14/h4-9,11H,10H2,1-3H3
InChIKeyKQWROQWLLNWEHX-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.30
Rot. Bonds5

About 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde

4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde (PubChem CID 172651184) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde
PubChem CID172651184
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde
SMILESCc1ncc(-c2cc(OCC(C)C)ccc2C=O)cn1
InChIInChI=1S/C16H18N2O2/c1-11(2)10-20-15-5-4-13(9-19)16(6-15)14-7-17-12(3)18-8-14/h4-9,11H,10H2,1-3H3
InChIKeyKQWROQWLLNWEHX-UHFFFAOYSA-N
XLogP3.30
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropoxy)-2-(6-methyl-3-pyridinyl)benzaldehyde
CID 172651475
2-(2-methylpyrimidin-5-yl)-4-phenylmethoxybenzaldehyde
CID 172651179
2-chloro-4-(2-methylpropoxy)benzaldehyde
CID 52982918
5-methoxy-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 172651190
ethane;4-(2-methylpropoxy)benzaldehyde
CID 143325995
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228
1-ethyl-6-[4-(2-methylpropoxy)phenyl]-2-oxopyridine-3-carbaldehyde
CID 82517740
5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 169095205
4-propan-2-yloxy-2-pyridin-3-ylbenzaldehyde
CID 172651049
4-methyl-6-(2-methylpropoxy)quinoline
CID 82580912

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde?
The IUPAC name of 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde (CID 172651184) is 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde?
The canonical SMILES for 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde is Cc1ncc(-c2cc(OCC(C)C)ccc2C=O)cn1.
What is the InChIKey of 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde?
The InChIKey is KQWROQWLLNWEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11(2)10-20-15-5-4-13(9-19)16(6-15)14-7-17-12(3)18-8-14/h4-9,11H,10H2,1-3H3.
What are the key properties of 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde?
4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde has a molecular weight of 270.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-2-(2-methylpyrimidin-5-yl)benzaldehyde is sourced from PubChem (CID 172651184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).