ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen

C9H12F2N2O3 — CID 177176223

IUPACethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cnc(C(C)(F)F)[nH]c1=O.[H][H]
InChIInChI=1S/C9H10F2N2O3.H2/c1-3-16-7(15)5-4-12-8(9(2,10)11)13-6(5)14;/h4H,3H2,1-2H3,(H,12,13,14);1H
InChIKeyMVLVTJPQNUAYRF-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen

ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen (PubChem CID 177176223) has the molecular formula C9H12F2N2O3 and a molecular weight of 234.20 g/mol. Its IUPAC name is ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
PubChem CID177176223
Molecular FormulaC9H12F2N2O3
Molecular Weight234.20 g/mol
Exact Mass234.08
IUPAC Nameethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cnc(C(C)(F)F)[nH]c1=O.[H][H]
InChIInChI=1S/C9H10F2N2O3.H2/c1-3-16-7(15)5-4-12-8(9(2,10)11)13-6(5)14;/h4H,3H2,1-2H3,(H,12,13,14);1H
InChIKeyMVLVTJPQNUAYRF-UHFFFAOYSA-N
XLogP1.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate
CID 293750
Ethyl 2-(tert-butyl)-4-hydroxypyrimidine-5-carboxylate
CID 2304284
Ethyl 2-ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 12363082
Ethyl 2-Cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 24903910
Ethyl 4-hydroxy-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 5063336
Ethyl 1,6-dihydro-2-methoxy-6-oxopyrimidine-5-carboxylate
CID 3017602
ethyl 2-(fluoromethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 53765173
Ethyl 4-methyl-6-oxo-2-(trifluoromethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 136160528
Ethyl 2-(1,1-Difluoroethyl)-4-hydroxypyrimidine-5-carboxylate
CID 162422182
ethyl 2-[cyclopropyl(difluoro)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 170718284
ethyl 6-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxylate
CID 62022072
ethyl 6-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxylate
CID 79965019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen (CID 177176223) is ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen is CCOC(=O)c1cnc(C(C)(F)F)[nH]c1=O.[H][H].
What is the InChIKey of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen?
The InChIKey is MVLVTJPQNUAYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3.H2/c1-3-16-7(15)5-4-12-8(9(2,10)11)13-6(5)14;/h4H,3H2,1-2H3,(H,12,13,14);1H.
What are the key properties of ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen?
ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen has a molecular weight of 234.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-difluoroethyl)-6-oxo-1H-pyrimidine-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 177176223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).