6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C21H23F3N4O — CID 138750607

IUPAC6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C(C)(C)C)c(=O)cc2n1
InChIInChI=1S/C21H23F3N4O/c1-12(14-7-6-8-15(9-14)21(22,23)24)25-19-16-11-28(20(3,4)5)18(29)10-17(16)26-13(2)27-19/h6-12H,1-5H3,(H,25,26,27)/t12-/m1/s1
InChIKeyGSICAEWBVPHBIP-GFCCVEGCSA-N
MW404.44 g/mol
LogP5.05
Rot. Bonds3

About 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750607) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750607
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C(C)(C)C)c(=O)cc2n1
InChIInChI=1S/C21H23F3N4O/c1-12(14-7-6-8-15(9-14)21(22,23)24)25-19-16-11-28(20(3,4)5)18(29)10-17(16)26-13(2)27-19/h6-12H,1-5H3,(H,25,26,27)/t12-/m1/s1
InChIKeyGSICAEWBVPHBIP-GFCCVEGCSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138750607) is 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cn(C(C)(C)C)c(=O)cc2n1.
What is the InChIKey of 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is GSICAEWBVPHBIP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-12(14-7-6-8-15(9-14)21(22,23)24)25-19-16-11-28(20(3,4)5)18(29)10-17(16)26-13(2)27-19/h6-12H,1-5H3,(H,25,26,27)/t12-/m1/s1.
What are the key properties of 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?
6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 404.44 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).