tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate

C26H30N6O4 — CID 140996852

IUPACtert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate
SMILES[H]/N=C(\N)c1ccc(OC2CC=NC(Oc3cccc(C4=NCCN4C)c3)=N2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30N6O4/c1-26(2,3)36-24(33)20-15-18(8-9-19(20)22(27)28)34-21-10-11-30-25(31-21)35-17-7-5-6-16(14-17)23-29-12-13-32(23)4/h5-9,11,14-15,21H,10,12-13H2,1-4H3,(H3,27,28)
InChIKeyNWTWYDYSJNIETO-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.23
Rot. Bonds6

About tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate

tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate (PubChem CID 140996852) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate
PubChem CID140996852
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Nametert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate
SMILES[H]/N=C(\N)c1ccc(OC2CC=NC(Oc3cccc(C4=NCCN4C)c3)=N2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30N6O4/c1-26(2,3)36-24(33)20-15-18(8-9-19(20)22(27)28)34-21-10-11-30-25(31-21)35-17-7-5-6-16(14-17)23-29-12-13-32(23)4/h5-9,11,14-15,21H,10,12-13H2,1-4H3,(H3,27,28)
InChIKeyNWTWYDYSJNIETO-UHFFFAOYSA-N
XLogP3.23
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-cyano-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
CID 57069886
4-carbamimidoyl-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzamide
CID 57308276
tert-butyl 4-cyano-2-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-6-yl]oxy]benzoate
CID 57017056
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
CID 135845314
ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate
CID 135845378
4-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-2-(dimethylamino)benzenecarboximidamide
CID 18917022
2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158436066
ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate
CID 135992464
2-(3-ethoxyphenyl)-1-methyl-4,5-dihydroimidazole
CID 110540746
tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
CID 18916785
ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate
CID 135845324
methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
CID 135702847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate?
The IUPAC name of tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate (CID 140996852) is tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate is [H]/N=C(\N)c1ccc(OC2CC=NC(Oc3cccc(C4=NCCN4C)c3)=N2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate?
The InChIKey is NWTWYDYSJNIETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-26(2,3)36-24(33)20-15-18(8-9-19(20)22(27)28)34-21-10-11-30-25(31-21)35-17-7-5-6-16(14-17)23-29-12-13-32(23)4/h5-9,11,14-15,21H,10,12-13H2,1-4H3,(H3,27,28).
What are the key properties of tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate?
tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate has a molecular weight of 490.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamimidoyl-5-[[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4,5-dihydropyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 140996852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).