methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate

C20H18F4N4O3 — CID 178097317

IUPACmethyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N[C@@H](C)c2cc3c(=O)n(C)c(C)nc3cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H18F4N4O3/c1-9(26-17-15(21)5-11(8-25-17)19(30)31-4)12-6-13-16(7-14(12)20(22,23)24)27-10(2)28(3)18(13)29/h5-9H,1-4H3,(H,25,26)/t9-/m0/s1
InChIKeyMRINZPQSTNLZIU-VIFPVBQESA-N
MW438.38 g/mol
LogP3.75
Rot. Bonds4

About methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate

methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate (PubChem CID 178097317) has the molecular formula C20H18F4N4O3 and a molecular weight of 438.38 g/mol. Its IUPAC name is methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate
PubChem CID178097317
Molecular FormulaC20H18F4N4O3
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Namemethyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N[C@@H](C)c2cc3c(=O)n(C)c(C)nc3cc2C(F)(F)F)c(F)c1
InChIInChI=1S/C20H18F4N4O3/c1-9(26-17-15(21)5-11(8-25-17)19(30)31-4)12-6-13-16(7-14(12)20(22,23)24)27-10(2)28(3)18(13)29/h5-9H,1-4H3,(H,25,26)/t9-/m0/s1
InChIKeyMRINZPQSTNLZIU-VIFPVBQESA-N
XLogP3.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate with MolForge

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Related Compounds

6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098117
methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
CID 178097328
methyl 5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097351
5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 178097363
6-[1-[[6-(2,6-dimethylmorpholine-4-carbonyl)-4-fluoro-3-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098001
6-[1-[[5-(3,5-dimethylpiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097126
6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098067
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
methyl 5-fluoro-6-[[(1R)-1-phenylethyl]amino]pyridine-3-carboxylate
CID 156720982
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
6-[1-[4-(2,6-dimethylmorpholine-4-carbonyl)-2-fluoro-6-methoxyanilino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097079
methyl 3-fluoro-4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propyl]amino]benzoate
CID 178097737

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate (CID 178097317) is methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate is COC(=O)c1cnc(N[C@@H](C)c2cc3c(=O)n(C)c(C)nc3cc2C(F)(F)F)c(F)c1.
What is the InChIKey of methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate?
The InChIKey is MRINZPQSTNLZIU-VIFPVBQESA-N. The full InChI is InChI=1S/C20H18F4N4O3/c1-9(26-17-15(21)5-11(8-25-17)19(30)31-4)12-6-13-16(7-14(12)20(22,23)24)27-10(2)28(3)18(13)29/h5-9H,1-4H3,(H,25,26)/t9-/m0/s1.
What are the key properties of methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate?
methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate has a molecular weight of 438.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 178097317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).