6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate

C7H5F2N2O3- — CID 131733657

IUPAC6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate
SMILESCc1c(OC(F)F)ncnc1C(=O)[O-]
InChIInChI=1S/C7H6F2N2O3/c1-3-4(6(12)13)10-2-11-5(3)14-7(8)9/h2,7H,1H3,(H,12,13)/p-1
InChIKeyBKGURQMIIANPDG-UHFFFAOYSA-M
MW203.12 g/mol
LogP-0.25
Rot. Bonds3

About 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate

6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate (PubChem CID 131733657) has the molecular formula C7H5F2N2O3- and a molecular weight of 203.12 g/mol. Its IUPAC name is 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate
PubChem CID131733657
Molecular FormulaC7H5F2N2O3-
Molecular Weight203.12 g/mol
Exact Mass203.03
IUPAC Name6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate
SMILESCc1c(OC(F)F)ncnc1C(=O)[O-]
InChIInChI=1S/C7H6F2N2O3/c1-3-4(6(12)13)10-2-11-5(3)14-7(8)9/h2,7H,1H3,(H,12,13)/p-1
InChIKeyBKGURQMIIANPDG-UHFFFAOYSA-M
XLogP-0.25
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxypyrimidine-4-carboxylic Acid
CID 3300297
5-Fluoro-6-methoxypyrimidine-4-carboxylic acid
CID 91812170
Ethyl 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate
CID 117819052
6-(Difluoromethoxy)-5-methylpyrimidine-4-carboxylic acid
CID 117819056
Ethyl 5-fluoro-6-methoxypyrimidine-4-carboxylate
CID 126751913
Methyl 5-fluoro-6-methoxypyrimidine-4-carboxylate
CID 152009770
Methyl 6-(difluoromethoxy)pyrimidine-4-carboxylate
CID 161698620
Methyl 2-methoxy-5-(trifluoromethyl)pyrimidine-4-carboxylate
CID 172362505
6-(Difluoromethoxy)pyrimidine-4-carboxylic acid
CID 175172934
Methyl 6-methoxypyrimidine-4-carboxylate
CID 68757587
5-Fluoro-2,6-dimethoxypyrimidine-4-carboxylic acid
CID 84083121
5-Fluoro-6-methoxy-2-methylpyrimidine-4-carboxylic acid
CID 84083122

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate?
The IUPAC name of 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate (CID 131733657) is 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate is Cc1c(OC(F)F)ncnc1C(=O)[O-].
What is the InChIKey of 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate?
The InChIKey is BKGURQMIIANPDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F2N2O3/c1-3-4(6(12)13)10-2-11-5(3)14-7(8)9/h2,7H,1H3,(H,12,13)/p-1.
What are the key properties of 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate?
6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate has a molecular weight of 203.12 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 131733657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).