ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate

C29H29N3O4 — CID 69205414

IUPACethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)C(Cc1cncnc1N(c1ccccc1)c1ccccc1)c1cc(OC)ccc1OC
InChIInChI=1S/C29H29N3O4/c1-4-36-29(33)26(25-18-24(34-2)15-16-27(25)35-3)17-21-19-30-20-31-28(21)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18-20,26H,4,17H2,1-3H3
InChIKeyORGXUPSESDSOLR-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.85
Rot. Bonds10

About ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate

ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate (PubChem CID 69205414) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
PubChem CID69205414
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nameethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
SMILESCCOC(=O)C(Cc1cncnc1N(c1ccccc1)c1ccccc1)c1cc(OC)ccc1OC
InChIInChI=1S/C29H29N3O4/c1-4-36-29(33)26(25-18-24(34-2)15-16-27(25)35-3)17-21-19-30-20-31-28(21)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18-20,26H,4,17H2,1-3H3
InChIKeyORGXUPSESDSOLR-UHFFFAOYSA-N
XLogP5.85
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(4-methoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate
CID 69179896
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
3-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82141853
ethyl 2-amino-3-(2,5-dimethoxyphenyl)propanoate
CID 4284804
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
anisole;ethyl 2-methylpropanoate
CID 177064087
3-(2,5-dimethoxyphenyl)-2-(3-ethoxyphenyl)propanoic acid
CID 83956153
(2,5-dimethoxyphenyl)-(2-ethoxyphenyl)methanamine
CID 43197204
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
ethyl N-[5-(2,5-dimethoxyanilino)-2-pyridinyl]carbamate
CID 113034657
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
The IUPAC name of ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate (CID 69205414) is ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
The canonical SMILES for ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate is CCOC(=O)C(Cc1cncnc1N(c1ccccc1)c1ccccc1)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
The InChIKey is ORGXUPSESDSOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-4-36-29(33)26(25-18-24(34-2)15-16-27(25)35-3)17-21-19-30-20-31-28(21)32(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-16,18-20,26H,4,17H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate?
ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate has a molecular weight of 483.57 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethoxyphenyl)-3-[4-(N-phenylanilino)pyrimidin-5-yl]propanoate is sourced from PubChem (CID 69205414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).