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

C28H25N3O5 — CID 137333660

IUPACmethyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(OC)c(OC)c3)nc(-c3ccccc3)n2)ccc1NC(C)=O
InChIInChI=1S/C28H25N3O5/c1-17(32)29-22-12-10-19(14-21(22)28(33)36-4)23-16-24(20-11-13-25(34-2)26(15-20)35-3)31-27(30-23)18-8-6-5-7-9-18/h5-16H,1-4H3,(H,29,32)
InChIKeyHFYFMMUXAPNNMP-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.24
Rot. Bonds7

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

methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate (PubChem CID 137333660) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate
PubChem CID137333660
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Namemethyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cc(-c3ccc(OC)c(OC)c3)nc(-c3ccccc3)n2)ccc1NC(C)=O
InChIInChI=1S/C28H25N3O5/c1-17(32)29-22-12-10-19(14-21(22)28(33)36-4)23-16-24(20-11-13-25(34-2)26(15-20)35-3)31-27(30-23)18-8-6-5-7-9-18/h5-16H,1-4H3,(H,29,32)
InChIKeyHFYFMMUXAPNNMP-UHFFFAOYSA-N
XLogP5.24
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.24
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-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-2-methylpyrimidin-4-yl]benzoate
CID 137333641
methyl 3-acetamido-6-phenylnaphthalene-2-carboxylate
CID 58646768
N-[4-pyridin-2-yl-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25066423
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968677
2-(3,4-dimethoxyphenyl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 3253298
N-[4-(4-chlorophenyl)-6-phenylpyrimidin-2-yl]-3,4-dimethoxybenzamide
CID 20896216
2-acetamido-5-phenylbenzoic acid
CID 70700127
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530923
2-[2-(2-methoxycarbonyl-4-phenylanilino)-2-oxoethoxy]acetic acid
CID 51040149

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate (CID 137333660) is methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate is COC(=O)c1cc(-c2cc(-c3ccc(OC)c(OC)c3)nc(-c3ccccc3)n2)ccc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate?
The InChIKey is HFYFMMUXAPNNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-17(32)29-22-12-10-19(14-21(22)28(33)36-4)23-16-24(20-11-13-25(34-2)26(15-20)35-3)31-27(30-23)18-8-6-5-7-9-18/h5-16H,1-4H3,(H,29,32).
What are the key properties of methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate?
methyl 2-acetamido-5-[6-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate has a molecular weight of 483.52 g/mol, XLogP of 5.24, 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-(3,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 137333660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).