4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde

C14H12Cl4N4O3 — CID 157434270

IUPAC4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C2OCCO2)c(Cl)n1.Cc1nc(Cl)c(C=O)c(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2.C6H4Cl2N2O/c1-4-11-6(9)5(7(10)12-4)8-13-2-3-14-8;1-3-9-5(7)4(2-11)6(8)10-3/h8H,2-3H2,1H3;2H,1H3
InChIKeyBQXFVZTUXYBCAG-UHFFFAOYSA-N
MW426.09 g/mol
LogP4.04
Rot. Bonds2

About 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde

4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 157434270) has the molecular formula C14H12Cl4N4O3 and a molecular weight of 426.09 g/mol. Its IUPAC name is 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID157434270
Molecular FormulaC14H12Cl4N4O3
Molecular Weight426.09 g/mol
Exact Mass423.97
IUPAC Name4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C2OCCO2)c(Cl)n1.Cc1nc(Cl)c(C=O)c(Cl)n1
InChIInChI=1S/C8H8Cl2N2O2.C6H4Cl2N2O/c1-4-11-6(9)5(7(10)12-4)8-13-2-3-14-8;1-3-9-5(7)4(2-11)6(8)10-3/h8H,2-3H2,1H3;2H,1H3
InChIKeyBQXFVZTUXYBCAG-UHFFFAOYSA-N
XLogP4.04
TPSA87.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine
CID 138750676
4,6-Dichloro-5-(1,3-dioxolan-2-yl)pyrimidine;4,6-dichloropyrimidine-5-carbaldehyde
CID 160052033

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde (CID 157434270) is 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C2OCCO2)c(Cl)n1.Cc1nc(Cl)c(C=O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is BQXFVZTUXYBCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2.C6H4Cl2N2O/c1-4-11-6(9)5(7(10)12-4)8-13-2-3-14-8;1-3-9-5(7)4(2-11)6(8)10-3/h8H,2-3H2,1H3;2H,1H3.
What are the key properties of 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde?
4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 426.09 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(1,3-dioxolan-2-yl)-2-methylpyrimidine;4,6-dichloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 157434270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).