tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate

C22H33N5O4 — CID 10048398

IUPACtert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate
SMILESCOC(OC)C(CCCc1ccc(C(=O)OC(C)(C)C)cc1)c1c(N)nc(N)nc1N
InChIInChI=1S/C22H33N5O4/c1-22(2,3)31-19(28)14-11-9-13(10-12-14)7-6-8-15(20(29-4)30-5)16-17(23)26-21(25)27-18(16)24/h9-12,15,20H,6-8H2,1-5H3,(H6,23,24,25,26,27)
InChIKeyOBALBEKMMOQVII-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.90
Rot. Bonds9

About tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate

tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate (PubChem CID 10048398) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate
PubChem CID10048398
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Nametert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate
SMILESCOC(OC)C(CCCc1ccc(C(=O)OC(C)(C)C)cc1)c1c(N)nc(N)nc1N
InChIInChI=1S/C22H33N5O4/c1-22(2,3)31-19(28)14-11-9-13(10-12-14)7-6-8-15(20(29-4)30-5)16-17(23)26-21(25)27-18(16)24/h9-12,15,20H,6-8H2,1-5H3,(H6,23,24,25,26,27)
InChIKeyOBALBEKMMOQVII-UHFFFAOYSA-N
XLogP2.90
TPSA148.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate?
The IUPAC name of tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate (CID 10048398) is tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate.
What is the SMILES notation for tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate?
The canonical SMILES for tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate is COC(OC)C(CCCc1ccc(C(=O)OC(C)(C)C)cc1)c1c(N)nc(N)nc1N.
What is the InChIKey of tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate?
The InChIKey is OBALBEKMMOQVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-22(2,3)31-19(28)14-11-9-13(10-12-14)7-6-8-15(20(29-4)30-5)16-17(23)26-21(25)27-18(16)24/h9-12,15,20H,6-8H2,1-5H3,(H6,23,24,25,26,27).
What are the key properties of tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate?
tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate has a molecular weight of 431.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5,5-dimethoxy-4-(2,4,6-triaminopyrimidin-5-yl)pentyl]benzoate is sourced from PubChem (CID 10048398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).