ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C22H22FN5O4 — CID 166100119

IUPACethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C22H22FN5O4/c1-5-32-22(30)18-19(31-4)21(29)28(3)20(26-18)17(23)16(14-11-25-27(2)12-14)15-9-7-6-8-13(15)10-24/h6-9,11-12,16-17H,5H2,1-4H3
InChIKeyGWDVHXTXLFYSBP-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.41
Rot. Bonds7

About ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 166100119) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID166100119
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Nameethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C22H22FN5O4/c1-5-32-22(30)18-19(31-4)21(29)28(3)20(26-18)17(23)16(14-11-25-27(2)12-14)15-9-7-6-8-13(15)10-24/h6-9,11-12,16-17H,5H2,1-4H3
InChIKeyGWDVHXTXLFYSBP-UHFFFAOYSA-N
XLogP2.41
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 166100026
2-[1-(2-Cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 166100081
Ethyl 2-[2-(2-cyanophenyl)-1,1-difluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 166100207
2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 168986685
Ethyl 2-[3-(2-cyanophenyl)-1,1,1-trifluoro-3-(1-methylpyrazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170944472
Ethyl 2-[1-(2-cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170944629
2-[1-(2-Cyanophenyl)-1-[1-(difluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 170944734
2-[1-[1-(Difluoromethyl)pyrazol-4-yl]-1-(2-isocyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 172062375
Ethyl 2-[1-[1-(difluoromethyl)pyrazol-4-yl]-1-(2-isocyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 172062380
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
ethyl 2-[(2S)-2-(2-cyanophenyl)-2-fluoro-2-(5-methyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 174215355
Ethyl 5-methoxy-1-methyl-2-[methyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-6-oxopyrimidine-4-carboxylate
CID 155590473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 166100119) is ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(F)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is GWDVHXTXLFYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-5-32-22(30)18-19(31-4)21(29)28(3)20(26-18)17(23)16(14-11-25-27(2)12-14)15-9-7-6-8-13(15)10-24/h6-9,11-12,16-17H,5H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 166100119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).