tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

C28H28FN3O3 — CID 171520202

IUPACtert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(F)cc3)cc(=O)n2c1
InChIInChI=1S/C28H28FN3O3/c1-17-14-22(18(2)30-23-9-7-6-8-21(23)27(34)35-28(3,4)5)26-31-24(15-25(33)32(26)16-17)19-10-12-20(29)13-11-19/h6-16,18,30H,1-5H3
InChIKeyAGPNJAMSVINHND-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.94
Rot. Bonds5

About tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (PubChem CID 171520202) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
PubChem CID171520202
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Nametert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(F)cc3)cc(=O)n2c1
InChIInChI=1S/C28H28FN3O3/c1-17-14-22(18(2)30-23-9-7-6-8-21(23)27(34)35-28(3,4)5)26-31-24(15-25(33)32(26)16-17)19-10-12-20(29)13-11-19/h6-16,18,30H,1-5H3
InChIKeyAGPNJAMSVINHND-UHFFFAOYSA-N
XLogP5.94
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (CID 171520202) is tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(F)cc3)cc(=O)n2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The InChIKey is AGPNJAMSVINHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-17-14-22(18(2)30-23-9-7-6-8-21(23)27(34)35-28(3,4)5)26-31-24(15-25(33)32(26)16-17)19-10-12-20(29)13-11-19/h6-16,18,30H,1-5H3.
What are the key properties of tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate has a molecular weight of 473.55 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(4-fluorophenyl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is sourced from PubChem (CID 171520202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).