ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate

C26H26N4O4 — CID 123645844

IUPACethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(Nc3nc(=O)n(OCC(C)C)c4ncccc34)c2)c1
InChIInChI=1S/C26H26N4O4/c1-4-33-25(31)20-10-5-8-18(14-20)19-9-6-11-21(15-19)28-23-22-12-7-13-27-24(22)30(26(32)29-23)34-16-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,29,32)
InChIKeyBGDUYOONCDFDAL-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.46
Rot. Bonds8

About ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate

ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate (PubChem CID 123645844) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate
PubChem CID123645844
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Nameethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(Nc3nc(=O)n(OCC(C)C)c4ncccc34)c2)c1
InChIInChI=1S/C26H26N4O4/c1-4-33-25(31)20-10-5-8-18(14-20)19-9-6-11-21(15-19)28-23-22-12-7-13-27-24(22)30(26(32)29-23)34-16-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,29,32)
InChIKeyBGDUYOONCDFDAL-UHFFFAOYSA-N
XLogP4.46
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate with MolForge

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Related Compounds

4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide
CID 53258699
1-hydroxy-4-[3-(5-methoxy-3-pyridinyl)anilino]pyrido[2,3-d]pyrimidin-2-one
CID 154344900
ethyl 3-[(2-pentan-3-ylquinazolin-4-yl)amino]benzoate
CID 23734012
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate (CID 123645844) is ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(Nc3nc(=O)n(OCC(C)C)c4ncccc34)c2)c1.
What is the InChIKey of ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate?
The InChIKey is BGDUYOONCDFDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-4-33-25(31)20-10-5-8-18(14-20)19-9-6-11-21(15-19)28-23-22-12-7-13-27-24(22)30(26(32)29-23)34-16-17(2)3/h5-15,17H,4,16H2,1-3H3,(H,28,29,32).
What are the key properties of ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate?
ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate has a molecular weight of 458.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate is sourced from PubChem (CID 123645844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).