ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate

C25H27N3O6 — CID 174319674

IUPACethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ncccn2)c2ccccc2OCOC(=O)OC(C)C)cc1
InChIInChI=1S/C25H27N3O6/c1-4-31-23(29)19-12-10-18(11-13-19)22(28-24-26-14-7-15-27-24)20-8-5-6-9-21(20)32-16-33-25(30)34-17(2)3/h5-15,17,22H,4,16H2,1-3H3,(H,26,27,28)
InChIKeyILXQCHSNVOQTJK-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.75
Rot. Bonds10

About ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate

ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate (PubChem CID 174319674) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
PubChem CID174319674
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Nameethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ncccn2)c2ccccc2OCOC(=O)OC(C)C)cc1
InChIInChI=1S/C25H27N3O6/c1-4-31-23(29)19-12-10-18(11-13-19)22(28-24-26-14-7-15-27-24)20-8-5-6-9-21(20)32-16-33-25(30)34-17(2)3/h5-15,17,22H,4,16H2,1-3H3,(H,26,27,28)
InChIKeyILXQCHSNVOQTJK-UHFFFAOYSA-N
XLogP4.75
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-[[2-[(4-carboxyphenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methoxycarbonyloxy]propyl]-2-(dimethylcarbamoyloxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 176554012
[2-[(3-azido-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174320290
ethyl 4-[(2R)-1-[bis(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzoate
CID 175072041
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
CID 174319482
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
ethyl 2-[[2-hydroxy-2-(2-methoxyphenyl)ethyl]amino]pyridine-3-carboxylate
CID 47082819
ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 94018798
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
CID 86174143
[(2-ethoxyphenyl)-(4-ethoxyphenyl)methyl]hydrazine
CID 105260722
ethyl 4-[1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]benzoate
CID 146540751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate (CID 174319674) is ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate is CCOC(=O)c1ccc(C(Nc2ncccn2)c2ccccc2OCOC(=O)OC(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate?
The InChIKey is ILXQCHSNVOQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-4-31-23(29)19-12-10-18(11-13-19)22(28-24-26-14-7-15-27-24)20-8-5-6-9-21(20)32-16-33-25(30)34-17(2)3/h5-15,17,22H,4,16H2,1-3H3,(H,26,27,28).
What are the key properties of ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate?
ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(propan-2-yloxycarbonyloxymethoxy)phenyl]-(pyrimidin-2-ylamino)methyl]benzoate is sourced from PubChem (CID 174319674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).