methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate

C48H43N7O6 — CID 172934640

IUPACmethyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(/C=N/Oc3ccccc3)cc2)ncn1.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(C=O)cc2)ncn1
InChIInChI=1S/C27H24N4O3.C21H19N3O3/c1-33-27(32)25(16-20-8-4-2-5-9-20)31-26-17-24(28-19-29-26)22-14-12-21(13-15-22)18-30-34-23-10-6-3-7-11-23;1-27-21(26)19(11-15-5-3-2-4-6-15)24-20-12-18(22-14-23-20)17-9-7-16(13-25)8-10-17/h2-15,17-19,25H,16H2,1H3,(H,28,29,31);2-10,12-14,19H,11H2,1H3,(H,22,23,24)/b30-18+;
InChIKeyFRQUZPHRGAHDIK-APPLVYIASA-N
MW813.92 g/mol
LogP7.91
Rot. Bonds16

About methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate

methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate (PubChem CID 172934640) has the molecular formula C48H43N7O6 and a molecular weight of 813.92 g/mol. Its IUPAC name is methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
PubChem CID172934640
Molecular FormulaC48H43N7O6
Molecular Weight813.92 g/mol
Exact Mass813.33
IUPAC Namemethyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(/C=N/Oc3ccccc3)cc2)ncn1.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(C=O)cc2)ncn1
InChIInChI=1S/C27H24N4O3.C21H19N3O3/c1-33-27(32)25(16-20-8-4-2-5-9-20)31-26-17-24(28-19-29-26)22-14-12-21(13-15-22)18-30-34-23-10-6-3-7-11-23;1-27-21(26)19(11-15-5-3-2-4-6-15)24-20-12-18(22-14-23-20)17-9-7-16(13-25)8-10-17/h2-15,17-19,25H,16H2,1H3,(H,28,29,31);2-10,12-14,19H,11H2,1H3,(H,22,23,24)/b30-18+;
InChIKeyFRQUZPHRGAHDIK-APPLVYIASA-N
XLogP7.91
TPSA166.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.92
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 86604686
(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
CID 142893965
methyl 2-[[6-(4-benzamidophenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 58629255
2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid;methyl 2-[[6-[4-(benzenesulfonamido)phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 157342760
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
ethyl (2S)-3-(4-aminophenyl)-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoate
CID 141092456
3-phenyl-2-[[6-[4-(2-phenylethynyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629225
methyl 2-[[6-[4-(4-methoxyphenyl)-6-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]-3-phenylpropanoate
CID 163498504
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
2-[[6-[4-[(4-fluorophenyl)sulfonylamino]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629155
methyl 2-formamido-3-phenylpropanoate
CID 595529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate (CID 172934640) is methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(/C=N/Oc3ccccc3)cc2)ncn1.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(C=O)cc2)ncn1.
What is the InChIKey of methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
The InChIKey is FRQUZPHRGAHDIK-APPLVYIASA-N. The full InChI is InChI=1S/C27H24N4O3.C21H19N3O3/c1-33-27(32)25(16-20-8-4-2-5-9-20)31-26-17-24(28-19-29-26)22-14-12-21(13-15-22)18-30-34-23-10-6-3-7-11-23;1-27-21(26)19(11-15-5-3-2-4-6-15)24-20-12-18(22-14-23-20)17-9-7-16(13-25)8-10-17/h2-15,17-19,25H,16H2,1H3,(H,28,29,31);2-10,12-14,19H,11H2,1H3,(H,22,23,24)/b30-18+;.
What are the key properties of methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate?
methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate has a molecular weight of 813.92 g/mol, XLogP of 7.91, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-formylphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoate;methyl 2-[[6-[4-[(E)-phenoxyiminomethyl]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 172934640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).