methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate

C27H25N3O3 — CID 69179896

IUPACmethyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
SMILESCOC(=O)C(Cc1cncnc1N(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C27H25N3O3/c1-32-24-15-13-20(14-16-24)25(27(31)33-2)17-21-18-28-19-29-26(21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,18-19,25H,17H2,1-2H3
InChIKeyNPKWJOGZVWPOLI-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.45
Rot. Bonds8

About methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate

methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate (PubChem CID 69179896) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
PubChem CID69179896
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Namemethyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
SMILESCOC(=O)C(Cc1cncnc1N(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C27H25N3O3/c1-32-24-15-13-20(14-16-24)25(27(31)33-2)17-21-18-28-19-29-26(21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,18-19,25H,17H2,1-2H3
InChIKeyNPKWJOGZVWPOLI-UHFFFAOYSA-N
XLogP5.45
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
CID 69205414
methyl 3-(2,4-dichloropyrimidin-5-yl)-2-phenylpropanoate
CID 21044322
methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate
CID 134852762
methyl 2-(4-phenoxyphenyl)butanoate
CID 141066175
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
CID 88961149
CID 88961149
methyl 3-(4-hydroxyphenoxy)-2-(4-methoxyphenyl)propanoate
CID 117245315
N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
methyl 3-phenoxy-2-pyridin-4-ylpropanoate
CID 117246578
4-[2-(4-methoxyphenyl)butanoylamino]-5-phenylpentanoic acid
CID 120690192
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate (CID 69179896) is methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate is COC(=O)C(Cc1cncnc1N(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
The InChIKey is NPKWJOGZVWPOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-32-24-15-13-20(14-16-24)25(27(31)33-2)17-21-18-28-19-29-26(21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,18-19,25H,17H2,1-2H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate has a molecular weight of 439.52 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 69179896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).