methyl 4,6-dichloropyrimidine-2-carboxylate

C6H4Cl2N2O2 — CID 53421329

IUPACmethyl 4,6-dichloropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-9-3(7)2-4(8)10-5/h2H,1H3
InChIKeyPQIIRUIULSNZCL-UHFFFAOYSA-N
MW207.02 g/mol
LogP1.57
Rot. Bonds1

About methyl 4,6-dichloropyrimidine-2-carboxylate

methyl 4,6-dichloropyrimidine-2-carboxylate (PubChem CID 53421329) has the molecular formula C6H4Cl2N2O2 and a molecular weight of 207.02 g/mol. Its IUPAC name is methyl 4,6-dichloropyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dichloropyrimidine-2-carboxylate
PubChem CID53421329
Molecular FormulaC6H4Cl2N2O2
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Namemethyl 4,6-dichloropyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-9-3(7)2-4(8)10-5/h2H,1H3
InChIKeyPQIIRUIULSNZCL-UHFFFAOYSA-N
XLogP1.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dichloropyrimidine-2-carboxylate?
The IUPAC name of methyl 4,6-dichloropyrimidine-2-carboxylate (CID 53421329) is methyl 4,6-dichloropyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4,6-dichloropyrimidine-2-carboxylate?
The canonical SMILES for methyl 4,6-dichloropyrimidine-2-carboxylate is COC(=O)c1nc(Cl)cc(Cl)n1.
What is the InChIKey of methyl 4,6-dichloropyrimidine-2-carboxylate?
The InChIKey is PQIIRUIULSNZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2/c1-12-6(11)5-9-3(7)2-4(8)10-5/h2H,1H3.
What are the key properties of methyl 4,6-dichloropyrimidine-2-carboxylate?
methyl 4,6-dichloropyrimidine-2-carboxylate has a molecular weight of 207.02 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dichloropyrimidine-2-carboxylate is sourced from PubChem (CID 53421329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).