ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate

C32H30N4O3 — CID 159997126

IUPACethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1nc(Cc2ccc(-n3cnc(C)c3)c(OC)c2)ncc1-c1ccccc1
InChIInChI=1S/C32H30N4O3/c1-4-39-32(37)30(25-13-9-6-10-14-25)31-26(24-11-7-5-8-12-24)19-33-29(35-31)18-23-15-16-27(28(17-23)38-3)36-20-22(2)34-21-36/h5-17,19-21,30H,4,18H2,1-3H3
InChIKeyOHRIJWXUCQDZDG-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.93
Rot. Bonds9

About ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate

ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate (PubChem CID 159997126) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate
PubChem CID159997126
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Nameethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1nc(Cc2ccc(-n3cnc(C)c3)c(OC)c2)ncc1-c1ccccc1
InChIInChI=1S/C32H30N4O3/c1-4-39-32(37)30(25-13-9-6-10-14-25)31-26(24-11-7-5-8-12-24)19-33-29(35-31)18-23-15-16-27(28(17-23)38-3)36-20-22(2)34-21-36/h5-17,19-21,30H,4,18H2,1-3H3
InChIKeyOHRIJWXUCQDZDG-UHFFFAOYSA-N
XLogP5.93
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate with MolForge

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Related Compounds

2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid
CID 68630360
[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-yl]methyl acetate
CID 161238815
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 58375643
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methylpyrimidine
CID 146993141
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine
CID 157117174
2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 58375729
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
2-[(3-fluorophenyl)methyl]-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridine
CID 161463309
benzyl N-[[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]amino]carbamate
CID 66618835
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate?
The IUPAC name of ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate (CID 159997126) is ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)c1nc(Cc2ccc(-n3cnc(C)c3)c(OC)c2)ncc1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate?
The InChIKey is OHRIJWXUCQDZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-4-39-32(37)30(25-13-9-6-10-14-25)31-26(24-11-7-5-8-12-24)19-33-29(35-31)18-23-15-16-27(28(17-23)38-3)36-20-22(2)34-21-36/h5-17,19-21,30H,4,18H2,1-3H3.
What are the key properties of ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate?
ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate has a molecular weight of 518.62 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate is sourced from PubChem (CID 159997126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).