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

C23H25N5O4 — CID 166100020

IUPACethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cn(C)cn2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C23H25N5O4/c1-6-32-23(30)19-20(31-5)22(29)28(4)21(26-19)14(2)18(17-12-27(3)13-25-17)16-10-8-7-9-15(16)11-24/h7-10,12-14,18H,6H2,1-5H3
InChIKeyHOZMEPMWLNFJMH-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.51
Rot. Bonds7

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

ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 166100020) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID166100020
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Nameethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cn(C)cn2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C23H25N5O4/c1-6-32-23(30)19-20(31-5)22(29)28(4)21(26-19)14(2)18(17-12-27(3)13-25-17)16-10-8-7-9-15(16)11-24/h7-10,12-14,18H,6H2,1-5H3
InChIKeyHOZMEPMWLNFJMH-UHFFFAOYSA-N
XLogP2.51
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170944515
ethyl 2-[2-(2-cyanophenyl)-1-fluoro-2-(1-methylpyrazol-4-yl)ethyl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 166100119
ethyl 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-1-ethyl-5-methoxy-6-oxopyrimidine-4-carboxylate
CID 166100123
ethyl 2-[[(2-cyanophenyl)-phenylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590454
ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170944492
ethyl 2-(1-bromoethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 166100250
2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 170945445
2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile
CID 166100327
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-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590458
lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
CID 175532892

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 166100020) is ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)C(c2cn(C)cn2)c2ccccc2C#N)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is HOZMEPMWLNFJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-6-32-23(30)19-20(31-5)22(29)28(4)21(26-19)14(2)18(17-12-27(3)13-25-17)16-10-8-7-9-15(16)11-24/h7-10,12-14,18H,6H2,1-5H3.
What are the key properties of ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-cyanophenyl)-1-(1-methylimidazol-4-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 166100020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).