tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate

C21H31N5O4 — CID 10454656

IUPACtert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate
SMILESCOC(OC)C(CCc1ccc(C(=O)OC(C)(C)C)cc1)c1c(N)nc(N)nc1N
InChIInChI=1S/C21H31N5O4/c1-21(2,3)30-18(27)13-9-6-12(7-10-13)8-11-14(19(28-4)29-5)15-16(22)25-20(24)26-17(15)23/h6-7,9-10,14,19H,8,11H2,1-5H3,(H6,22,23,24,25,26)
InChIKeyYNRXTDBQDUETMA-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.51
Rot. Bonds8

About tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate

tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate (PubChem CID 10454656) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate
PubChem CID10454656
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Nametert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate
SMILESCOC(OC)C(CCc1ccc(C(=O)OC(C)(C)C)cc1)c1c(N)nc(N)nc1N
InChIInChI=1S/C21H31N5O4/c1-21(2,3)30-18(27)13-9-6-12(7-10-13)8-11-14(19(28-4)29-5)15-16(22)25-20(24)26-17(15)23/h6-7,9-10,14,19H,8,11H2,1-5H3,(H6,22,23,24,25,26)
InChIKeyYNRXTDBQDUETMA-UHFFFAOYSA-N
XLogP2.51
TPSA148.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.51
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-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate?
The IUPAC name of tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate (CID 10454656) is tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate?
The canonical SMILES for tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate is COC(OC)C(CCc1ccc(C(=O)OC(C)(C)C)cc1)c1c(N)nc(N)nc1N.
What is the InChIKey of tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate?
The InChIKey is YNRXTDBQDUETMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(2,3)30-18(27)13-9-6-12(7-10-13)8-11-14(19(28-4)29-5)15-16(22)25-20(24)26-17(15)23/h6-7,9-10,14,19H,8,11H2,1-5H3,(H6,22,23,24,25,26).
What are the key properties of tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate?
tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4,4-dimethoxy-3-(2,4,6-triaminopyrimidin-5-yl)butyl]benzoate is sourced from PubChem (CID 10454656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).