tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate

C29H28N6O4 — CID 18916877

IUPACtert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
SMILESCC(C)(C)OC(=O)c1cccc(Oc2nc(NCc3ccccc3)c(N)c(Oc3ccc(C#N)c(N)c3)n2)c1
InChIInChI=1S/C29H28N6O4/c1-29(2,3)39-27(36)19-10-7-11-21(14-19)38-28-34-25(33-17-18-8-5-4-6-9-18)24(32)26(35-28)37-22-13-12-20(16-30)23(31)15-22/h4-15H,17,31-32H2,1-3H3,(H,33,34,35)
InChIKeyQYYSRJLUSJWTQW-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate

tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate (PubChem CID 18916877) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
PubChem CID18916877
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Nametert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
SMILESCC(C)(C)OC(=O)c1cccc(Oc2nc(NCc3ccccc3)c(N)c(Oc3ccc(C#N)c(N)c3)n2)c1
InChIInChI=1S/C29H28N6O4/c1-29(2,3)39-27(36)19-10-7-11-21(14-19)38-28-34-25(33-17-18-8-5-4-6-9-18)24(32)26(35-28)37-22-13-12-20(16-30)23(31)15-22/h4-15H,17,31-32H2,1-3H3,(H,33,34,35)
InChIKeyQYYSRJLUSJWTQW-UHFFFAOYSA-N
XLogP5.66
TPSA158.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate (CID 18916877) is tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate is CC(C)(C)OC(=O)c1cccc(Oc2nc(NCc3ccccc3)c(N)c(Oc3ccc(C#N)c(N)c3)n2)c1.
What is the InChIKey of tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate?
The InChIKey is QYYSRJLUSJWTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-29(2,3)39-27(36)19-10-7-11-21(14-19)38-28-34-25(33-17-18-8-5-4-6-9-18)24(32)26(35-28)37-22-13-12-20(16-30)23(31)15-22/h4-15H,17,31-32H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate?
tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate has a molecular weight of 524.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate is sourced from PubChem (CID 18916877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).