ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate

C13H18F2N4O2 — CID 102973247

IUPACethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C)CC2)nc1C(F)F
InChIInChI=1S/C13H18F2N4O2/c1-3-21-12(20)9-8-16-13(17-10(9)11(14)15)19-6-4-18(2)5-7-19/h8,11H,3-7H2,1-2H3
InChIKeyWBFJCJLGUFQOAL-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.34
Rot. Bonds4

About ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate

ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate (PubChem CID 102973247) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
PubChem CID102973247
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Nameethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C)CC2)nc1C(F)F
InChIInChI=1S/C13H18F2N4O2/c1-3-21-12(20)9-8-16-13(17-10(9)11(14)15)19-6-4-18(2)5-7-19/h8,11H,3-7H2,1-2H3
InChIKeyWBFJCJLGUFQOAL-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(azepan-1-yl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 102973232
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
ethyl 2-(aminomethyl)-4-(difluoromethyl)pyrimidine-5-carboxylate
CID 138991320
ethyl 4-(difluoromethyl)-2-(4-methylmorpholin-2-yl)pyrimidine-5-carboxylate
CID 102973255
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
ethyl 4-(difluoromethyl)-2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 166341014
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
ethyl 2-(furan-2-yl)-4-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 59517674
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
ethyl 6-(difluoromethyl)-5-hydroxy-4-methoxypyridine-3-carboxylate
CID 133103473
ethyl 1,2-dimethyl-5-(4-methylpiperazin-1-yl)pyrrole-3-carboxylate
CID 12669818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate (CID 102973247) is ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C)CC2)nc1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is WBFJCJLGUFQOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-3-21-12(20)9-8-16-13(17-10(9)11(14)15)19-6-4-18(2)5-7-19/h8,11H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate?
ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 102973247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).