methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate

C25H25N3O5 — CID 137333641

IUPACmethyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(/C=C/c3cccc(OC)c3OC)nc(C)n2)ccc1NC(C)=O
InChIInChI=1S/C25H25N3O5/c1-15-26-19(11-9-17-7-6-8-23(31-3)24(17)32-4)14-22(27-15)18-10-12-21(28-16(2)29)20(13-18)25(30)33-5/h6-14H,1-5H3,(H,28,29)/b11-9+
InChIKeyUJUACHDZFRYXSN-PKNBQFBNSA-N
MW447.49 g/mol
LogP4.38
Rot. Bonds7

About methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate

methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate (PubChem CID 137333641) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate
PubChem CID137333641
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namemethyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(/C=C/c3cccc(OC)c3OC)nc(C)n2)ccc1NC(C)=O
InChIInChI=1S/C25H25N3O5/c1-15-26-19(11-9-17-7-6-8-23(31-3)24(17)32-4)14-22(27-15)18-10-12-21(28-16(2)29)20(13-18)25(30)33-5/h6-14H,1-5H3,(H,28,29)/b11-9+
InChIKeyUJUACHDZFRYXSN-PKNBQFBNSA-N
XLogP4.38
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
CID 137333605
methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate
CID 137333660
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-6-methylquinoline-4-carboxylic acid
CID 34046386
N-[4-pyridin-2-yl-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25066423
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
2-[2-(2,3-dimethoxyphenyl)ethenyl]quinoline-6-carboxylic acid
CID 91943397
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
(E)-3-(2,3-dimethoxyphenyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8511573
4-[(Z)-2-(2,3-dimethoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 92912284
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
6-(2-methoxyphenyl)-2-methylpyrimidine-4-carbaldehyde
CID 83823686
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate (CID 137333641) is methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate is COC(=O)c1cc(-c2cc(/C=C/c3cccc(OC)c3OC)nc(C)n2)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate?
The InChIKey is UJUACHDZFRYXSN-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15-26-19(11-9-17-7-6-8-23(31-3)24(17)32-4)14-22(27-15)18-10-12-21(28-16(2)29)20(13-18)25(30)33-5/h6-14H,1-5H3,(H,28,29)/b11-9+.
What are the key properties of methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate?
methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate has a molecular weight of 447.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-[6-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 137333641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).