4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde

C12H8N2O3 — CID 83918199

IUPAC4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
SMILESO=Cc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H8N2O3/c15-6-12-13-4-3-9(14-12)8-1-2-10-11(5-8)17-7-16-10/h1-6H,7H2
InChIKeyCNDDSUXEHJCAHS-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.68
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde

4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde (PubChem CID 83918199) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
PubChem CID83918199
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
SMILESO=Cc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H8N2O3/c15-6-12-13-4-3-9(14-12)8-1-2-10-11(5-8)17-7-16-10/h1-6H,7H2
InChIKeyCNDDSUXEHJCAHS-UHFFFAOYSA-N
XLogP1.68
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
CID 82483287
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
4-(3-fluorophenyl)pyrimidine-2-carbaldehyde
CID 116900284
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
CID 150347593
4-(4-propan-2-ylphenyl)pyrimidine-2-carbaldehyde
CID 83918078
2-(1,3-benzodioxol-5-yl)quinoxaline
CID 39776102
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde (CID 83918199) is 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde is O=Cc1nccc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde?
The InChIKey is CNDDSUXEHJCAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c15-6-12-13-4-3-9(14-12)8-1-2-10-11(5-8)17-7-16-10/h1-6H,7H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde?
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde has a molecular weight of 228.21 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 83918199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).