ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C22H21F2N5O4 — CID 174215308

IUPACethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)C(c2ccccc2C#N)c2cn[nH]c2C)n(C)c(=O)c1OC
InChIInChI=1S/C22H21F2N5O4/c1-5-33-20(31)17-18(32-4)19(30)29(3)21(27-17)22(23,24)16(15-11-26-28-12(15)2)14-9-7-6-8-13(14)10-25/h6-9,11,16H,5H2,1-4H3,(H,26,28)
InChIKeyVKYKTUMZQNATHT-UHFFFAOYSA-N
MW457.44 g/mol
LogP2.79
Rot. Bonds7

About ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 174215308) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID174215308
Molecular FormulaC22H21F2N5O4
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Nameethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)C(c2ccccc2C#N)c2cn[nH]c2C)n(C)c(=O)c1OC
InChIInChI=1S/C22H21F2N5O4/c1-5-33-20(31)17-18(32-4)19(30)29(3)21(27-17)22(23,24)16(15-11-26-28-12(15)2)14-9-7-6-8-13(14)10-25/h6-9,11,16H,5H2,1-4H3,(H,26,28)
InChIKeyVKYKTUMZQNATHT-UHFFFAOYSA-N
XLogP2.79
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 174215308) is ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(F)(F)C(c2ccccc2C#N)c2cn[nH]c2C)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is VKYKTUMZQNATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-5-33-20(31)17-18(32-4)19(30)29(3)21(27-17)22(23,24)16(15-11-26-28-12(15)2)14-9-7-6-8-13(14)10-25/h6-9,11,16H,5H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 174215308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).