methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate

C20H19F3N4O3 — CID 178097328

IUPACmethyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(C)c2cc3c(=O)n(C)c(C)nc3cc2C(F)(F)F)cn1
InChIInChI=1S/C20H19F3N4O3/c1-10(25-12-5-6-16(24-9-12)19(29)30-4)13-7-14-17(8-15(13)20(21,22)23)26-11(2)27(3)18(14)28/h5-10,25H,1-4H3
InChIKeyBAZWCJNEUHXACU-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.62
Rot. Bonds4

About methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate

methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate (PubChem CID 178097328) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
PubChem CID178097328
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Namemethyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(C)c2cc3c(=O)n(C)c(C)nc3cc2C(F)(F)F)cn1
InChIInChI=1S/C20H19F3N4O3/c1-10(25-12-5-6-16(24-9-12)19(29)30-4)13-7-14-17(8-15(13)20(21,22)23)26-11(2)27(3)18(14)28/h5-10,25H,1-4H3
InChIKeyBAZWCJNEUHXACU-UHFFFAOYSA-N
XLogP3.62
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate (CID 178097328) is methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(C)c2cc3c(=O)n(C)c(C)nc3cc2C(F)(F)F)cn1.
What is the InChIKey of methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate?
The InChIKey is BAZWCJNEUHXACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-10(25-12-5-6-16(24-9-12)19(29)30-4)13-7-14-17(8-15(13)20(21,22)23)26-11(2)27(3)18(14)28/h5-10,25H,1-4H3.
What are the key properties of methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate?
methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 178097328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).