ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate

C11H12F2N2O3 — CID 170718284

IUPACethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)C2CC2)[nH]c1=O
InChIInChI=1S/C11H12F2N2O3/c1-2-18-9(17)7-5-14-10(15-8(7)16)11(12,13)6-3-4-6/h5-6H,2-4H2,1H3,(H,14,15,16)
InChIKeyDCVZPZVLJPWYIW-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.45
Rot. Bonds4

About ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 170718284) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID170718284
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Nameethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)C2CC2)[nH]c1=O
InChIInChI=1S/C11H12F2N2O3/c1-2-18-9(17)7-5-14-10(15-8(7)16)11(12,13)6-3-4-6/h5-6H,2-4H2,1H3,(H,14,15,16)
InChIKeyDCVZPZVLJPWYIW-UHFFFAOYSA-N
XLogP1.45
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 170718284) is ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)C2CC2)[nH]c1=O.
What is the InChIKey of ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is DCVZPZVLJPWYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-2-18-9(17)7-5-14-10(15-8(7)16)11(12,13)6-3-4-6/h5-6H,2-4H2,1H3,(H,14,15,16).
What are the key properties of ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 258.22 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170718284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).